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
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.
Hammond, Nathan A; Kamm, Roger D
2008-07-01
The synthetic peptide RAD16-II has shown promise in tissue engineering and drug delivery. It has been studied as a vehicle for cell delivery and controlled release of IGF-1 to repair infarcted cardiac tissue, and as a scaffold to promote capillary formation for an in vitro model of angiogenesis. The structure of RAD16-II is hierarchical, with monomers forming long beta-sheets that pair together to form filaments; filaments form bundles approximately 30-60 nm in diameter; branching networks of filament bundles form macroscopic gels. We investigate the mechanics of shearing between the two beta-sheets constituting one filament, and between cohered filaments of RAD16-II. This shear loading is found in filament bundle bending or in tensile loading of fibers composed of partial-length filaments. Molecular dynamics simulations show that time to failure is a stochastic function of applied shear stress, and that for a given loading time behavior is elastic for sufficiently small shear loads. We propose a coarse-grained model based on Langevin dynamics that matches molecular dynamics results and facilities extending simulations in space and time. The model treats a filament as an elastic string of particles, each having potential energy that is a periodic function of its position relative to the neighboring filament. With insight from these simulations, we discuss strategies for strengthening RAD16-II and similar materials.
Atomistic computer simulations a practical guide
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
Adaptive resolution simulation of an atomistic DNA molecule in MARTINI salt solution
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
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...
An object oriented Python interface for atomistic simulations
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.
Elastic dipoles of point defects from atomistic simulations
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.
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....
Large eddy simulation of bundle turbulent flows
International Nuclear Information System (INIS)
Hassan, Y.A.; Barsamian, H.R.
1995-01-01
Large eddy simulation may be defined as simulation of a turbulent flow in which the large scale motions are explicitly resolved while the small scale motions are modeled. This results into a system of equations that require closure models. The closure models relate the effects of the small scale motions onto the large scale motions. There have been several models developed, the most popular is the Smagorinsky eddy viscosity model. A new model has recently been introduced by Lee that modified the Smagorinsky model. Using both of the above mentioned closure models, two different geometric arrangements were used in the simulation of turbulent cross flow within rigid tube bundles. An inlined array simulations was performed for a deep bundle (10,816 nodes) as well as an inlet/outlet simulation (57,600 nodes). Comparisons were made to available experimental data. Flow visualization enabled the distinction of different characteristics within the flow such as jet switching effects in the wake of the bundle flow for the inlet/outlet simulation case, as well as within tube bundles. The results indicate that the large eddy simulation technique is capable of turbulence prediction and may be used as a viable engineering tool with the careful consideration of the subgrid scale model. (author)
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...
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.
Definition and detection of contact in atomistic simulations
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,
Definition and detection of contact in atomistic simulations
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,
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...
Quantum Corrections to the 'Atomistic' MOSFET Simulations
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.
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
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
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
Hierarchical Approach to 'Atomistic' 3-D MOSFET Simulation
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.
Atomistic simulations of bulk, surface and interfacial polymer properties
Natarajan, Upendra
In chapter I, quasi-static molecular mechanics based simulations are used to estimate the activation energy of phenoxy rings flips in the amorphous region of a semicrystalline polyimide. Intra and intermolecular contributions to the flip activation energy, the torsional cooperativity accompanying the flip, and the effect of the flip on the motion in the glassy bulk state, are looked at. Also, comparison of the weighted mean activation energy is made with experimental data from solid state NMR measurements; the simulated value being 17.5 kcal/mol., while the experimental value was observed to be 10.5 kcal/mol. Chapter II deals with construction of random copolymer thin films of styrene-butadiene (SB) and styrene-butadiene-acrylonitrile (SBA). The structure and properties of the free surfaces presented by these thin films are analysed by, the atom mass density profiles, backbone bond orientation function, and the spatial distribution of acrylonitrile groups and styrene rings. The surface energies of SB and SBA are calculated using an atomistic equation and are compared with experimental data in the literature. In chapter III, simulations of polymer-polymer interfaces between like and unlike polymers, specifically cis-polybutadiene (PBD) and atatic polypropylene (PP), are presented. The structure of an incompatible polymer-polymer interface, and the estimation of the thermodynamic work of adhesion and interfacial energy between different incompatible polymers, form the focus here. The work of adhesion is calculated using an atomistic equation and is further used in a macroscopic equation to estimate the interfacial energy. The interfacial energy is compared with typical values for other immiscible systems in the literature. The interfacial energy compared very well with interfacial energy values for a few other immiscible hydrocarbon pairs. In chapter IV, the study proceeds to look at the interactions between nonpolar and polar small molecules with SB and SBA thin
Simulation of finite size effects of the fiber bundle model
Hao, Da-Peng; Tang, Gang; Xun, Zhi-Peng; Xia, Hui; Han, Kui
2018-01-01
In theory, the macroscopic fracture of materials should correspond with the thermodynamic limit of the fiber bundle model. However, the simulation of a fiber bundle model with an infinite size is unrealistic. To study the finite size effects of the fiber bundle model, fiber bundle models of various size are simulated in detail. The effects of system size on the constitutive behavior, critical stress, maximum avalanche size, avalanche size distribution, and increased step number of external load are explored. The simulation results imply that there is no feature size or cut size for macroscopic mechanical and statistical properties of the model. The constitutive curves near the macroscopic failure for various system size can collapse well with a simple scaling relationship. Simultaneously, the introduction of a simple extrapolation method facilitates the acquisition of more accurate simulation results in a large-limit system, which is better for comparison with theoretical results.
Atomistic simulation of CO 2 solubility in poly(ethylene oxide) oligomers
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
Passing waves from atomistic to continuum
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.
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.
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
Atomistic simulations of graphite etching at realistic time scales.
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.
CFD simulation of flow and heat transfer in Canadian SCWR bundles
International Nuclear Information System (INIS)
Podila, K.; Rao, Y.F.
2014-01-01
Within the Generation-IV (Gen-IV) International Forum, Atomic Energy of Canada Limited (AECL) is leading the effort in developing a conceptual design for the Canadian supercritical water-cooled reactor (SCWR). AECL proposed a new fuel bundle design with two rings of fuel elements placed between central flow tube and the pressure tube. In line with the scope of the conceptual design, the objective of the present CFD work is to aid in developing a bundle heat transfer correlation for the Canadian SCWR fuel bundle design. This paper presents results from an ongoing effort in determining the conditions favorable for possible occurrence of heat transfer deterioration (HTD) in the supercritical bundle flows. In the current investigation, a bare-rod bundle geometry was tested for the proposed fuel bundle design at 23.5, 25 and 28 MPa using STAR-CCM+ CFD code. Taking advantage of the design symmetry of the fuel bundle, only 1/32 of the computational domain was simulated. The SST k-ω turbulence model along with y + <1 was used in the simulations. For lower mass flow simulations, the increase of inlet temperature and operational pressure was found effective in reducing the occurrence of HTD. For higher mass flow simulations, normal heat transfer behaviour was observed except for the lower pressure range (23.5MPa). Ultimately, the goal of this study is to aid the development of a criterion for the onset of HTD in the proposed SCWR bundles, which is planned in the next phase of the project. (author)
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.
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...
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.
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.
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....
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
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
Temperature specification in atomistic molecular dynamics and its impact on simulation efficacy
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.
Effect of Single-Electron Interface Trapping in Decanano MOSFETs: A 3D Atomistic Simulation Study
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.
Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine.
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.
Amp: A modular approach to machine learning in atomistic simulations
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
Long-time atomistic simulations with the Parallel Replica Dynamics method
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.
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.
Lattice Boltzmann simulation of flow across a staggered tube bundle array
Energy Technology Data Exchange (ETDEWEB)
Tiftikçi, A.; Kocar, C., E-mail: ckocar@hacettepe.edu.tr
2016-04-15
Highlights: • Large eddy simulation of the cross-flow in a staggered tube bundle array in 3D was made. • LBM and FVM are used separately as numerical solvers and the results of each method compared with experimental data. • Effect of lattice model is studied for tube bundle flow. • Filter size effects, mesh size effects are studied for VLES turbulence model. - Abstract: The decision on the magnitude of the grid size is a crucial problem in large eddy simulations. Finer mesh requires excessive memory and causes long simulation time. Large eddy simulation model becomes inefficient when the extent of the flow geometry to be simulated with the lattice-Boltzmann method is large. Thus, in this study, it is proposed to investigate the capabilities of three turbulence models, namely, very large eddy simulation, Van Driest and Smagorinsky–Lilly. As a test case, a staggered tube bundle flow experiment is used for the validation and comparison purposes. Sensitivity analyses (including mesh and filter size) have been made. Furthermore, the effect of lattice model is investigated and it is showed that the D3Q27 and D3Q19 models do not differ significantly in lattice-Boltzmann method for this type of flow. The results of turbulence model comparisons for staggered tube bundle flow showed that very large eddy simulation is superior at low resolution. This paper might be considered as a good validation of the lattice-Boltzmann method. In turbulent flow conditions, the code successfully captures the velocity and stress profiles even if the flow is quite complicated.
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.
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.
Atomistic simulations of surfactant adsorption kinetics at interfaces
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.
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.
3d visualization of atomistic simulations on every desktop
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.
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
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.
Atomistic Simulation of Initiation in Hexanitrostilbene
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.
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...
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.
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
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
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...
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
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.
Atomistic simulations of materials: Methods for accurate potentials and realistic time scales
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
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...
Confinement-Dependent Friction in Peptide Bundles
Erbaş, Aykut; Netz, Roland R.
2013-01-01
Friction within globular proteins or between adhering macromolecules crucially determines the kinetics of protein folding, the formation, and the relaxation of self-assembled molecular systems. One fundamental question is how these friction effects depend on the local environment and in particular on the presence of water. In this model study, we use fully atomistic MD simulations with explicit water to obtain friction forces as a single polyglycine peptide chain is pulled out of a bundle of k adhering parallel polyglycine peptide chains. The whole system is periodically replicated along the peptide axes, so a stationary state at prescribed mean sliding velocity V is achieved. The aggregation number is varied between k = 2 (two peptide chains adhering to each other with plenty of water present at the adhesion sites) and k = 7 (one peptide chain pulled out from a close-packed cylindrical array of six neighboring peptide chains with no water inside the bundle). The friction coefficient per hydrogen bond, extrapolated to the viscous limit of vanishing pulling velocity V → 0, exhibits an increase by five orders of magnitude when going from k = 2 to k = 7. This dramatic confinement-induced friction enhancement we argue to be due to a combination of water depletion and increased hydrogen-bond cooperativity. PMID:23528088
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).
Prediction of Material Properties of Nanostructured Polymer Composites Using Atomistic Simulations
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.
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
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
Atomistic simulations of contact area and conductance at nanoscale interfaces.
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.
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.
CANFLEX fuel bundle impact test
International Nuclear Information System (INIS)
Chang, Seok Kyu; Chung, C. H.; Park, J. S.; Hong, S. D.; Kim, B. D.
1997-08-01
This document outlines the test results for the impact test of the CANFLEX fuel bundle. Impact test is performed to determine and verify the amount of general bundle shape distortion and defect of the pressure tube that may occur during refuelling. The test specification requires that the fuel bundles and the pressure tube retain their integrities after the impact test under the conservative conditions (10 stationary bundles with 31kg/s flow rate) considering the pressure tube creep. The refuelling simulator operating with pneumatic force and simulated shield plug were fabricated and the velocity/displacement transducer and the high speed camera were also used in this test. The characteristics of the moving bundle (velocity, displacement, impacting force) were measured and analyzed with the impact sensor and the high speed camera system. The important test procedures and measurement results were discussed as follows. 1) Test bundle measurements and the pressure tube inspections 2) Simulated shield plug, outlet flange installation and bundle loading 3) refuelling simulator, inlet flange installation and sensors, high speed camera installation 4) Perform the impact test with operating the refuelling simulator and measure the dynamic characteristics 5) Inspections of the fuel bundles and the pressure tube. (author). 8 refs., 23 tabs., 13 figs
International Nuclear Information System (INIS)
Kazuyuki, Takase; Hiroyuki, Yoshida; Hidesada, Tamai; Hajime, Akimoto; Yasuo, Ose
2003-01-01
Fluid flow characteristics in a fuel bundle of a reduced-moderation light water reactor (RMWR) with a tight-lattice core were analyzed numerically using a newly developed two-phase flow analysis code under the full bundle size condition. Conventional analysis methods such as sub-channel codes need composition equations based on the experimental data. In case that there are no experimental data regarding to the thermal-hydraulics in the tight-lattice core, therefore, it is difficult to obtain high prediction accuracy on the thermal design of the RMWR. Then the direct numerical simulations with the earth simulator were chosen. The axial velocity distribution in a fuel bundle changed sharply around a grid spacer and its quantitative evaluation was obtained from the present preliminary numerical study. The high prospect was acquired on the possibility of establishment of the thermal design procedure of the RMWR by large-scale direct simulations. (authors)
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
Majidi, R.; Karami, A. R.
2013-05-01
We have used molecular dynamics simulation to study helium adsorption capacity of carbon nanotube bundles with different diameters. Homogeneous carbon nanotube bundles of (8,8), (9,9), (10,10), (11,11), and (12,12) single walled carbon nanotubes have been considered. The results indicate that the exohedral adsorption coverage does not depend on the diameter of carbon nanotubes, while the endohedral adsorption coverage is increased by increasing the diameter.
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.
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
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)
Durand, O.; Jaouen, S.; Soulard, L.; Heuzé, O.; Colombet, L.
2017-10-01
We compare, at similar scales, the processes of microjetting and ejecta production from shocked roughened metal surfaces by using atomistic and continuous approaches. The atomistic approach is based on very large scale molecular dynamics (MD) simulations with systems containing up to 700 × 106 atoms. The continuous approach is based on Eulerian hydrodynamics simulations with adaptive mesh refinement; the simulations take into account the effects of viscosity and surface tension, and the equation of state is calculated from the MD simulations. The microjetting is generated by shock-loading above its fusion point a three-dimensional tin crystal with an initial sinusoidal free surface perturbation, the crystal being set in contact with a vacuum. Several samples with homothetic wavelengths and amplitudes of defect are simulated in order to investigate the influence of viscosity and surface tension of the metal. The simulations show that the hydrodynamic code reproduces with very good agreement the profiles, calculated from the MD simulations, of the ejected mass and velocity along the jet. Both codes also exhibit a similar fragmentation phenomenology of the metallic liquid sheets ejected, although the fragmentation seed is different. We show in particular, that it depends on the mesh size in the continuous approach.
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
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.
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.
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
Zavadlav, Julija; Marrink, Siewert J; Praprotnik, Matej
The adaptive resolution scheme (AdResS) is a multiscale molecular dynamics simulation approach that can concurrently couple atomistic (AT) and coarse-grained (CG) resolution regions, i.e., the molecules can freely adapt their resolution according to their current position in the system. Coupling to
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/
Kikuchi, Hideaki; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya; Iyetomi, Hiroshi; Ogata, Shuji; Kouno, Takahisa; Shimojo, Fuyuki; Tsuruta, Kanji; Saini, Subhash;
2002-01-01
A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation backed on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.
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
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.
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.
Numerical simulation of flow-induced vibrations in tube bundles
International Nuclear Information System (INIS)
Elisabeth Longatte; Zaky Bendjeddou; Mhamed Souli
2005-01-01
Full text of publication follows: In many industrial components mechanical structures like rod cluster control assembly, fuel assembly and heat exchanger tube bundles are submitted to complex flows causing possible vibrations and damage. Fluid forces are usually split into two parts: structure motion independent forces and fluid-elastic forces coupled with tube motion and responsible for possible dynamic instability development leading to possible short term failures through high amplitude vibrations. Most classical fluid force identification methods rely on structure response experimental measurements associated with convenient data processes. Owing to recent improvements in Computational Fluid Dynamics (C.F.D.), numerical fluid force identification is now practicable in the presence of industrial configurations. The present paper is devoted to numerical simulation of flow-induced vibrations of tube bundles submitted to single-phase cross flows by using C.F.D. codes. Direct Numerical Simulation (D.N.S.), Arbitrary Lagrange Euler formulation (A.L.E.) and code coupling process are involved to predict fluid forces responsible for tube bundle vibrations in the presence of fluid structure and fluid-elastic coupling effects. In the presence of strong multi-physics coupling, simulation of flow-induced vibrations requires a fluid structure code coupling process. The methodology consists in solving in the same time thermohydraulics and mechanics problems by using an A.L.E. formulation for the fluid computation. The purpose is to take into account coupling between flow and structure motions in order to be able to capture coupling effects. From a numerical point of view, there are three steps in the computation: the fluid problem is solved on the computational domain; fluid forces acting on the moving tube are estimated; finally they are introduced in the structure solver providing the tube displacement that is used to actualize the fluid computational domain. Specific
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)
Atomistic simulations of highly conductive molecular transport junctions under realistic conditions
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.
Energy Technology Data Exchange (ETDEWEB)
Limbach, H J; Sayar, M; Holm, C [Max-Planck-Institut fuer Polymerforschung, Ackermannweg 10, 55128 Mainz (Germany)
2004-06-09
Using extensive molecular dynamics simulations we study the behaviour of polyelectrolytes with hydrophobic side chains, which are known to form cylindrical micelles in aqueous solution. We investigate the stability of such bundles with respect to hydrophobicity, the strength of the electrostatic interaction and the bundle size. We show that for the parameter range relevant for sulfonated poly(para-phenylenes) (PPP) one finds a stable finite bundle size. In a more generic model we also show the influence of the length of the precursor oligomer on the stability of the bundles. We also point out that our model has close similarities to DNA solutions with added condensing agents, hinting at the possibility that the size of DNA aggregates is, under certain circumstances, thermodynamically limited.
International Nuclear Information System (INIS)
Limbach, H J; Sayar, M; Holm, C
2004-01-01
Using extensive molecular dynamics simulations we study the behaviour of polyelectrolytes with hydrophobic side chains, which are known to form cylindrical micelles in aqueous solution. We investigate the stability of such bundles with respect to hydrophobicity, the strength of the electrostatic interaction and the bundle size. We show that for the parameter range relevant for sulfonated poly(para-phenylenes) (PPP) one finds a stable finite bundle size. In a more generic model we also show the influence of the length of the precursor oligomer on the stability of the bundles. We also point out that our model has close similarities to DNA solutions with added condensing agents, hinting at the possibility that the size of DNA aggregates is, under certain circumstances, thermodynamically limited
Limbach, H. J.; Sayar, M.; Holm, C.
2004-06-01
Using extensive Molecular Dynamics simulations we study the behavior of polyelectrolytes with hydrophobic side chains, which are known to form cylindrical micelles in aqueous solution. We investigate the stability of such bundles with respect to hydrophobicity, the strength of the electrostatic interaction, and the bundle size. We show that for the parameter range relevant for sulfonated poly-para-phenylenes (PPP) one finds a stable finite bundle size. In a more generic model we also show the influence of the length of the precursor oligomer on the stability of the bundles. We also point out that our model has close similarities to DNA solutions with added condensing agents, hinting to the possibility that the size of DNA aggregates is under certain circumstances thermodynamically limited.
Dynamic subgrid scale model of large eddy simulation of cross bundle flows
International Nuclear Information System (INIS)
Hassan, Y.A.; Barsamian, H.R.
1996-01-01
The dynamic subgrid scale closure model of Germano et. al (1991) is used in the large eddy simulation code GUST for incompressible isothermal flows. Tube bundle geometries of staggered and non-staggered arrays are considered in deep bundle simulations. The advantage of the dynamic subgrid scale model is the exclusion of an input model coefficient. The model coefficient is evaluated dynamically for each nodal location in the flow domain. Dynamic subgrid scale results are obtained in the form of power spectral densities and flow visualization of turbulent characteristics. Comparisons are performed among the dynamic subgrid scale model, the Smagorinsky eddy viscosity model (that is used as the base model for the dynamic subgrid scale model) and available experimental data. Spectral results of the dynamic subgrid scale model correlate better with experimental data. Satisfactory turbulence characteristics are observed through flow visualization
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.
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.)
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
CANFLEX fuel bundle strength tests (test report)
International Nuclear Information System (INIS)
Chang, Seok Kyu; Chung, C. H.; Kim, B. D.
1997-08-01
This document outlines the test results for the strength tests of the CANFLEX fuel bundle. Strength tests are performed to determine and verify the amount of the bundle shape distortion which is against the side-stops when the bundles are refuelling. There are two cases of strength test; one is the double side-stop test which simulates the normal bundle refuelling and the other is the single side-stop test which simulates the abnormal refuelling. the strength test specification requires that the fuel bundle against the side-stop(s) simulators for this test were fabricated and the flow rates were controlled to provide the required conservative hydraulic forces. The test rig conditions of 120 deg C, 11.2 MPa were retained for 15 minutes after the flow rate was controlled during the test in two cases, respectively. The bundle loading angles of number 13- number 15 among the 15 bundles were 67.5 deg CCW and others were loaded randomly. After the tests, the bundle shapes against the side-stops were measured and inspected carefully. The important test procedures and measurements were discussed as follows. (author). 5 refs., 22 tabs., 5 figs
Adaptive resolution simulation of polarizable supramolecular coarse-grained water models
International Nuclear Information System (INIS)
Zavadlav, Julija; Praprotnik, Matej; Melo, Manuel N.; Marrink, Siewert J.
2015-01-01
Multiscale simulations methods, such as adaptive resolution scheme, are becoming increasingly popular due to their significant computational advantages with respect to conventional atomistic simulations. For these kind of simulations, it is essential to develop accurate multiscale water models that can be used to solvate biophysical systems of interest. Recently, a 4-to-1 mapping was used to couple the bundled-simple point charge water with the MARTINI model. Here, we extend the supramolecular mapping to coarse-grained models with explicit charges. In particular, the two tested models are the polarizable water and big multiple water models associated with the MARTINI force field. As corresponding coarse-grained representations consist of several interaction sites, we couple orientational degrees of freedom of the atomistic and coarse-grained representations via a harmonic energy penalty term. This additional energy term aligns the dipole moments of both representations. We test this coupling by studying the system under applied static external electric field. We show that our approach leads to the correct reproduction of the relevant structural and dynamical properties
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.
Development of neural network simulating power distribution of a BWR fuel bundle
International Nuclear Information System (INIS)
Tanabe, A.; Yamamoto, T.; Shinfuku, K.; Nakamae, T.
1992-01-01
A neural network model is developed to simulate the precise nuclear physics analysis program code for quick scoping survey calculations. The relation between enrichment and local power distribution of BWR fuel bundles was learned using two layers neural network (ENET). A new model is to introduce burnable neutron absorber (Gadolinia), added to several fuel rods to decrease initial reactivity of fresh bundle. The 2nd stages three layers neural network (GNET) is added on the 1st stage network ENET. GNET studies the local distribution difference caused by Gadolinia. Using this method, it becomes possible to survey of the gradients of sigmoid functions and back propagation constants with reasonable time. Using 99 learning patterns of zero burnup, good error convergence curve is obtained after many trials. This neural network model is able to simulate no learned cases fairly as well as the learned cases. Computer time of this neural network model is about 100 times faster than a precise analysis model. (author)
Robust mode space approach for atomistic modeling of realistically large nanowire transistors
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.
Energy Technology Data Exchange (ETDEWEB)
Xu, Ke [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University, Beijing 100191 (China); Niu, Liang-Liang [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University, Beijing 100191 (China); Department of Nuclear Engineering and Radiological Science, University of Michigan, Ann Arbor, MI 48109 (United States); Jin, Shuo, E-mail: jinshuo@buaa.edu.cn [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University, Beijing 100191 (China); Shu, Xiaolin [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University, Beijing 100191 (China); Xie, Hongxian [School of Mechanical Engineering, Hebei University of Technology, Tianjin 300132 (China); Wang, Lifang; Lu, Guang-Hong [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University, Beijing 100191 (China)
2017-02-15
Atomistic simulations have been used to investigate the core structures, static properties of isolated 1/2 <1 1 1> screw dislocations, and their interaction with vacancies in bcc tungsten (W) based on three empirical interatomic potentials. Differential displacement maps show that only one embedded atom method potential is able to reproduce the compact non-degenerate core as evidenced by ab initio calculations. The obtained strain energy and stress distribution from atomistic simulations are, in general, consistent with elasticity theory predictions. In particular, one component of the calculated shear stress, which is not present according to elasticity theory, is non-negligible in the core region of our dislocation model. The differences between the results calculated from three interatomic potentials are in details, such as the specific value and the symmetry, but the trend of spatial distributions of static properties in the long range are close to each other. By calculating the binding energies between the dislocations and vacancies, we demonstrate that the dislocations act as vacancy sinks, which may be important for the nucleation and growth of hydrogen bubbles in W under irradiation.
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.
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.
Tao, Weiwei; Cao, Penghui; Park, Harold S
2018-02-14
The mechanical properties and plastic deformation mechanisms of metal nanowires have been studied intensely for many years. One of the important yet unresolved challenges in this field is to bridge the gap in properties and deformation mechanisms reported for slow strain rate experiments (∼10 -2 s -1 ), and high strain rate molecular dynamics (MD) simulations (∼10 8 s -1 ) such that a complete understanding of strain rate effects on mechanical deformation and plasticity can be obtained. In this work, we use long time scale atomistic modeling based on potential energy surface exploration to elucidate the atomistic mechanisms governing a strain-rate-dependent incipient plasticity and yielding transition for face centered cubic (FCC) copper and silver nanowires. The transition occurs for both metals with both pristine and rough surfaces for all computationally accessible diameters (ductile-to-brittle transition in failure mode similar to previous experimental studies on bicrystalline silver nanowires is observed, which is driven by differences in dislocation activity and grain boundary mobility as compared to the high strain rate case.
Numerical simulation of flow behavior in tight lattice rod bundle
International Nuclear Information System (INIS)
Yu Yiqi; Yang Yanhua; Gu Hanyang; Cheng Xu; Song Xiaoming; Wang Xiaojun
2009-01-01
The Numerical investigation is performed on the air turbulent flow in triangular rod bundle array. Based on the experimental data, the eddy viscosity turbulent model and the Reynold stress turbulent model are evaluated to simulate the flow behavior in the tight lattice. The results show that SSG Reynolds Stress Model has shown superior predictive performance than other Reynolds-stress models, which indicates that the simulation of the anisotropy of the turbulence is significant in the tight lattice. The result with different Reynolds number and geometry shows that the magnitude of the secondary flow is almost independent of the Reynolds number, but it increases with the decrease of the P/D. (authors)
International Nuclear Information System (INIS)
Larrauri, D.; Briere, E.
1997-12-01
After different validation simulations of flows through cylindrical and annular channels, a subcooled boiling flow through a rod bundle has been simulated with ASTRID Steam-Water of software. The experiment simulated is called Poseidon. It is a vertical rectangular channel with three heating rods inside. The thermohydraulic conditions of the simulated flow were close to the DNB conditions. The simulation results were analysed and compared against the available measurements of liquid and wall temperatures. ASTRID Steam-Water produced satisfactory results. The wall and the liquid temperatures were well predicted in the different parts of the flow. The void fraction reached 40 % in the vicinity of the heating rods. The distribution of the different calculated variables showed that a three-dimensional simulation gives essential information for the analysis of the physical phenomena involved in this kind of flow. The good results obtained in Poseidon geometry will encourage future rod bundle flow simulations and analyses with ASTRID Steam-Water code. (author)
Turbulence prediction in two-dimensional bundle flows using large eddy simulation
Energy Technology Data Exchange (ETDEWEB)
Ibrahim, W.A.; Hassan, Y.A. [Texas A& M Univ., College Station, TX (United States)
1995-09-01
Turbulent flow is characterized by random fluctuations in the fluid velocity and by intense mixing of the fluid. Due to velocity fluctuations, a wide range of eddies exists in the flow field. Because these eddies carry mass, momentum, and energy, this enhanced mixing can sometimes lead to serious problems, such as tube vibrations in many engineering systems that include fluid-tube bundle combinations. Nuclear fuel bundles and PWR steam generators are existing examples in nuclear power plants. Fluid-induced vibration problems are often discovered during the operation of such systems because some of the fluid-tube interaction characteristics are not fully understood. Large Eddy Simulation, incorporated in a three dimensional computer code, became one of the promising techniques to estimate flow turbulence, predict and prevent of long-term tube fretting affecting PWR steam generators. the present turbulence investigations is a step towards more understanding of fluid-tube interaction characteristics by comparing the tube bundles with various pitch-to-diameter ratios were performed. Power spectral densities were used for comparison with experimental data. Correlations, calculations of different length scales in the flow domain and other important turbulent-related parameters were calculated. Finally, important characteristics of turbulent flow field were presented with the aid of flow visualization with tracers impeded in the flow field.
From HADES to PARADISE-atomistic simulation of defects in minerals
Energy Technology Data Exchange (ETDEWEB)
Parker, Stephen C; Cooke, David J; Kerisit, Sebastien; Marmier, Arnaud S; Taylor, Sarah L; Taylor, Stuart N [Department of Chemistry, University of Bath, Bath BA2 7AY (United Kingdom)
2004-07-14
The development of the HADES code by Michael Norgett in the 1970s enabled, for the first time, the routine simulation of point defects in inorganic solids at the atomic scale. Using examples from current research we illustrate how the scope and applications of atomistic simulations have widened with time and yet still follow an approach readily identifiable with this early work. Firstly we discuss the use of the Mott-Littleton methodology to study the segregation of various isovalent cations to the (00.1) and (01.2) surfaces of haematite ({alpha}-Fe{sub 2}O{sub 3}). The results show that the size of the impurities has a considerable effect on the magnitude of the segregation energy. We then extend these simulations to investigate the effect of the concentration of the impurities at the surface on the segregation process using a supercell approach. We consider next the effect of segregation to stepped surfaces illustrating this with recent work on segregation of La{sup 3+} to CaF{sub 2} surfaces, which show enhanced segregation to step edges. We discuss next the application of lattice dynamics to modelling point defects in complex oxide materials by applying this to the study of hydrogen incorporation into {beta}-Mg{sub 2}SiO{sub 4}. Finally our attention is turned to a method for considering the surface energy of physically defective surfaces and we illustrate its approach by considering the low index surfaces of {alpha}-Al{sub 2}O{sub 3}.
Takamoto, So; Yamasaki, Takahiro; Nara, Jun; Ohno, Takahisa; Kaneta, Chioko; Hatano, Asuka; Izumi, Satoshi
2018-03-01
Thermal decomposition of silicon carbide is a promising approach for the fabrication of graphene. However, the atomistic growth mechanism of graphene remains unclear. This paper describes the development of a new charge-transfer interatomic potential. Carbon bonds with a wide variety of characteristics can be reproduced by the proposed vectorized bond-order term. A large-scale thermal decomposition simulation enables us to observe the continuous growth process of the multiring carbon structure. The annealing simulation reveals the atomistic process by which the multiring carbon structure is transformed to flat graphene involving only six-membered rings. Also, it is found that the surface atoms of the silicon carbide substrate enhance the homogeneous graphene formation.
Anandakrishnan, Ramu; Aguilar, Boris; Onufriev, Alexey V
2012-07-01
The accuracy of atomistic biomolecular modeling and simulation studies depend on the accuracy of the input structures. Preparing these structures for an atomistic modeling task, such as molecular dynamics (MD) simulation, can involve the use of a variety of different tools for: correcting errors, adding missing atoms, filling valences with hydrogens, predicting pK values for titratable amino acids, assigning predefined partial charges and radii to all atoms, and generating force field parameter/topology files for MD. Identifying, installing and effectively using the appropriate tools for each of these tasks can be difficult for novice and time-consuming for experienced users. H++ (http://biophysics.cs.vt.edu/) is a free open-source web server that automates the above key steps in the preparation of biomolecular structures for molecular modeling and simulations. H++ also performs extensive error and consistency checking, providing error/warning messages together with the suggested corrections. In addition to numerous minor improvements, the latest version of H++ includes several new capabilities and options: fix erroneous (flipped) side chain conformations for HIS, GLN and ASN, include a ligand in the input structure, process nucleic acid structures and generate a solvent box with specified number of common ions for explicit solvent MD.
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
International Nuclear Information System (INIS)
Hagen, S.; Kapulla, H.; Malauschek, H.; Wallenfels, K.P.; Buescher, B.
1986-11-01
This KfK report describes the post test investigation of bundle experiment ESBU-2a. ESBU-2a was the second of two bundle tests on the temperature escalation of zircaloy clad fuel rods. The investigation of the temperature escalation is part of the program of out-of-pile experiments performed within the frame work of the PNS-Severe Fuel Damage program. The bundle was composed of a 3x3 fuel rod array of our fuel rod simulators (central tungsten heater, UO 2 -ring pellet and zircaloy cladding). The length was 0.4 meter. The bundle was heated to a maximum temperature of 2175 0 C. Molten cladding which dissolved part of the UO 2 pellets and slumped away from the already oxidized cladding formed a lump in the lower part of the bundle. After the test the bundle was embedded in epoxy and sectioned with a diamand saw, in the region of the refrozen melt. The cross sections were investigated by metallographic examination. The refrozen (U,Zr,O) melt consists variously of three phases with increasing oxygen content (metallic α-Zry, metallic (U,Zr) alloy and a (U,Zr)O 2 mixed oxide), two phases (α-Zry, (U,Zr)O 2 mixed oxide), or one phase ((U,Zr)O 2 mixed oxide). The cross sections show the increasing oxidation of the cladding with increasing elevation (temperature). A strong azimuthal dependency of the oxidation is found. In regions where the initial oxidized cladding is contacted by the melt one can recognize the interaction between the metallic melt and ZrO 2 of the cladding. Oxygen is taken away from the ZrO 2 . If the melt is in direct contact with steam a relatively well defined oxide layer is formed. (orig.) [de
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...
CFD simulation of crossflow mixing in a rod bundle with mixing blades
International Nuclear Information System (INIS)
In, W. K.
1999-01-01
A CFD model was developed in this study to simulate the crossflow mixing in a 4x4 square array rod bundle caused by ripped-open blades. The central subchannel and adjacent subchannels of one grid span were modeled using flow symmetry. The lateral velocity pattern within the central subchannel, lateral velocity and the turbulence intensity in the rod gap region were predicted by the CFD method, and the predictions were compared with the measurements. The CFD simulation shows a vortex flow around the fuel rod caused by a pair of blades, which is consistent with the experimental results. The CFD predictions of the lateral velocity on the mixing sections show a near symmetric profile, but the measurements present an asymmetric velocity profile leading to an inversion of lateral velocity. The predicted mixing rate between the central subchannel and the adjacent subchannels reasonably agrees with the measured one. The CFD prediction shows a parabolic distribution of the RMS velocity but the measured one shows a rather flat distribution near the blade that develops to a parabolic distribution far downstream (L=29De). The predicted average RMS velocity on a mixing section is also slightly lower than the measured one. This study confirmed that the CFD simulation can present the effect of the ripped-open blades on the crossflow mixing in a rod bundle well
He, Gui-Li; Merlitz, Holger; Sommer, Jens-Uwe
2014-03-14
Molecular dynamics simulations are applied to investigate salt-free planar polyelectrolyte brushes under poor solvent conditions. Starting above the Θ-point with a homogeneous brush and then gradually reducing the temperature, the polymers initially display a lateral structure formation, forming vertical bundles of chains. A further reduction of the temperature (or solvent quality) leads to a vertical collapse of the brush. By varying the size and selectivity of the counterions, we show that lateral structure formation persists and therefore demonstrate that the entropy of counterions being the dominant factor for the formation of the bundle phase. By applying an external compression force on the brush we calculate the minimal work done on the polymer phase only and prove that the entropy gain of counterions in the bundle state, as compared to the homogeneously collapsed state at the same temperature, is responsible for the lateral microphase segregation. As a consequence, the observed lateral structure formation has to be regarded universal for osmotic polymer brushes below the Θ-point.
Lateral Flow Field Behavior Downstream of Mixing Vanes In a Simulated Nuclear Fuel Rod Bundle
International Nuclear Information System (INIS)
Conner, Michael E.; Smith, L. David III; Holloway, Mary V.; Beasley, Donald E.
2004-01-01
To assess the fuel assembly performance of PWR nuclear fuel assemblies, average subchannel flow values are used in design analyses. However, for this highly complex flow, it is known that local conditions around fuel rods vary dependent upon the location of the fuel rod in the fuel assembly and upon the support grid design that maintains the fuel rod pitch. To investigate the local flow in a simulated nuclear fuel rod bundle, a testing technique has been employed to measure the lateral flow field in a 5 x 5 rod bundle. Particle Image Velocimetry was used to measure the lateral flow field downstream of a support grid with mixing vanes for four unique subchannels in the 5 x 5 bundle. The dominant lateral flow structures for each subchannel are compared in this paper including the decay of these flow structures. (authors)
Propagation velocity profile in a cross-section of a cardiac muscle bundle from PSpice simulation
Directory of Open Access Journals (Sweden)
Sperelakis Nicholas
2006-08-01
Full Text Available Abstract Background The effect of depth on propagation velocity within a bundle of cardiac muscle fibers is likely to be an important factor in the genesis of some heart arrhythmias. Model and methods The velocity profile of simulated action potentials propagated down a bundle of parallel cardiac muscle fibers was examined in a cross-section of the bundle using a PSpice model. The model (20 × 10 consisted of 20 chains in parallel, each chain being 10 cells in length. All 20 chains were stimulated simultaneously at the left end of the bundle using rectangular current pulses (0.25 nA, 0.25 ms duration applied intracellularly. The simulated bundle was symmetrical at the top and bottom (including two grounds, and voltage markers were placed intracellularly only in cells 1, 5 and 10 of each chain to limit the total number of traces to 60. All electrical parameters were standard values; the variables were (1 the number of longitudinal gap-junction (G-j channels (0, 1, 10, 100, (2 the longitudinal resistance between the parallel chains (Rol2 (reflecting the closeness of the packing of the chains, and (3 the bundle termination resistance at the two ends of the bundle (RBT. The standard values for Rol2 and RBT were 200 KΩ. Results The velocity profile was bell-shaped when there was 0 or only 1 gj-channel. With standard Rol2 and RBT values, the velocity at the surface of the bundle (θ1 and θ20 was more than double (2.15 × that at the core of the bundle (θ10, θ11. This surface:core ratio of velocities was dependent on the values of Rol2 and RBT. When Rol2 was lowered 10-fold, θ1 increased slightly and θ2decreased slightly. When there were 100 gj-channels, the velocity profile was flat, i.e. the velocity at the core was about the same as that at the surface. Both velocities were more than 10-fold higher than in the absence of gj-channels. Varying Rol2 and RBT had almost no effect. When there were 10 gj-channels, the cross-sectional velocity profile
Directory of Open Access Journals (Sweden)
Pavel V. Komarov
2013-09-01
Full Text Available Atomistic and first-principles molecular dynamics simulations are employed to investigate the structure formation in a hydrated Nafion membrane and the solvation and transport of protons in the water channel of the membrane. For the water/Nafion systems containing more than 4 million atoms, it is found that the observed microphase-segregated morphology can be classified as bicontinuous: both majority (hydrophobic and minority (hydrophilic subphases are 3D continuous and organized in an irregular ordered pattern, which is largely similar to that known for a bicontinuous double-diamond structure. The characteristic size of the connected hydrophilic channels is about 25–50 Å, depending on the water content. A thermodynamic decomposition of the potential of mean force and the calculated spectral densities of the hindered translational motions of cations reveal that ion association observed with decreasing temperature is largely an entropic effect related to the loss of low-frequency modes. Based on the results from the atomistic simulation of the morphology of Nafion, we developed a realistic model of ion-conducting hydrophilic channel within the Nafion membrane and studied it with quantum molecular dynamics. The extensive 120 ps-long density functional theory (DFT-based simulations of charge migration in the 1200-atom model of the nanochannel consisting of Nafion chains and water molecules allowed us to observe the bimodality of the van Hove autocorrelation function, which provides the direct evidence of the Grotthuss bond-exchange (hopping mechanism as a significant contributor to the proton conductivity.
Energy Technology Data Exchange (ETDEWEB)
Saxena, Abhishek, E-mail: asaxena@lke.mavt.ethz.ch [ETH Zurich, Laboratory for Nuclear Energy Systems, Department of Mechanical and Process Engineering, Sonneggstrasse 3, 8092 Zürich (Switzerland); Zboray, Robert [Laboratory for Thermal-hydraulics, Nuclear Energy and Safety Department, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); Prasser, Horst-Michael [ETH Zurich, Laboratory for Nuclear Energy Systems, Department of Mechanical and Process Engineering, Sonneggstrasse 3, 8092 Zürich (Switzerland); Laboratory for Thermal-hydraulics, Nuclear Energy and Safety Department, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland)
2016-04-01
High conversion light water reactors (HCLWR) having triangular, tight-lattice fuels bundles could enable improved fuel utilization compared to present day LWRs. However, the efficient cooling of a tight lattice bundle has to be still proven. Major concern is the avoidance of high-quality boiling crisis (film dry-out) by the use of efficient functional spacers. For this reason, we have carried out experiments on adiabatic, air-water annular two-phase flows in a tight-lattice, triangular fuel bundle model using generic spacers. A high-spatial-resolution, non-intrusive measurement technology, cold neutron tomography, has been utilized to resolve the distribution of the liquid film thickness on the virtual fuel pin surfaces. Unsteady CFD simulations have also been performed to replicate and compare with the experiments using the commercial code STAR-CCM+. Large eddies have been resolved on the grid level to capture the dominant unsteady flow features expected to drive the liquid film thickness distribution downstream of a spacer while the subgrid scales have been modeled using the Wall Adapting Local Eddy (WALE) subgrid model. A Volume of Fluid (VOF) method, which directly tracks the interface and does away with closure relationship models for interfacial exchange terms, has also been employed. The present paper shows first comparison of the measurement with the simulation results.
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
De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers
Energy Technology Data Exchange (ETDEWEB)
Nakano, A; Kalia, R K; Nomura, K; Sharma, A; Vashishta, P; Shimojo, F; van Duin, A; Goddard, III, W A; Biswas, R; Srivastava, D; Yang, L H
2006-09-04
We present a de novo hierarchical simulation framework for first-principles based predictive simulations of materials and their validation on high-end parallel supercomputers and geographically distributed clusters. In this framework, high-end chemically reactive and non-reactive molecular dynamics (MD) simulations explore a wide solution space to discover microscopic mechanisms that govern macroscopic material properties, into which highly accurate quantum mechanical (QM) simulations are embedded to validate the discovered mechanisms and quantify the uncertainty of the solution. The framework includes an embedded divide-and-conquer (EDC) algorithmic framework for the design of linear-scaling simulation algorithms with minimal bandwidth complexity and tight error control. The EDC framework also enables adaptive hierarchical simulation with automated model transitioning assisted by graph-based event tracking. A tunable hierarchical cellular decomposition parallelization framework then maps the O(N) EDC algorithms onto Petaflops computers, while achieving performance tunability through a hierarchy of parameterized cell data/computation structures, as well as its implementation using hybrid Grid remote procedure call + message passing + threads programming. High-end computing platforms such as IBM BlueGene/L, SGI Altix 3000 and the NSF TeraGrid provide an excellent test grounds for the framework. On these platforms, we have achieved unprecedented scales of quantum-mechanically accurate and well validated, chemically reactive atomistic simulations--1.06 billion-atom fast reactive force-field MD and 11.8 million-atom (1.04 trillion grid points) quantum-mechanical MD in the framework of the EDC density functional theory on adaptive multigrids--in addition to 134 billion-atom non-reactive space-time multiresolution MD, with the parallel efficiency as high as 0.998 on 65,536 dual-processor BlueGene/L nodes. We have also achieved an automated execution of hierarchical QM
Experimental and numerical investigations of BWR fuel bundle inlet flow
International Nuclear Information System (INIS)
Hoashi, E; Morooka, S; Ishitori, T; Komita, H; Endo, T; Honda, H; Yamamoto, T; Kato, T; Kawamura, S
2009-01-01
We have been studying the mechanism of the flow pattern near the fuel bundle inlet of BWR using both flow visualization test and computational fluid dynamics (CFD) simulation. In the visualization test, both single- and multi-bundle test sections were used. The former test section includes only a corner orifice facing two support beams and the latter simulates 16 bundles surrounded by four beams. An observation window is set on the side of the walls imitating the support beams upstream of the orifices in both test sections. In the CFD simulation, as well as the visualization test, the single-bundle model is composed of one bundle with a corner orifice and the multi-bundle model is a 1/4 cut of the test section that includes 4 bundles with the following four orifices: a corner orifice facing the corner of the two neighboring support beams, a center orifice at the opposite side from the corner orifice, and two side orifices. Twin-vortices were observed just upstream of the corner orifice in the multi-bundle test as well as the single-bundle test. A single-vortex and a vortex filament were observed at the side orifice inlet and no vortex was observed at the center orifice. These flow patterns were also predicted in the CFD simulation using Reynolds Stress Model as a turbulent model and the results were in good agreement with the test results mentioned above. (author)
International Nuclear Information System (INIS)
Hagen, S.; Kapulla, H.; Malauschek, H.; Wallenfels, K.P.; Peck, S.O.
1984-07-01
This report describes the test conduct and results of the bundle test ESBU-2A, which was run to investigate the temperature escalation of zircaloy clad fuel rods. This investigation of temperature escalation is part of a series of out-of-pile experiments, performed within the framework of the PNS Severe Fuel Damage Program. The test bundle was of a 3 x 3 array of fuel rod simulators with a 0.4 m heated length. The fuel rod simulators were electrically heated and consisted of tungsten heaters, UO 2 annular pellets, and zircaloy cladding. A nominal steam flow of 0.7 g/s was inlet to the bundle. The bundle was surrounded by a zircaloy shroud which was insulated with ZrO 2 fiber ceramic wrap. The initial heatup rate of the bundle was 0.4 0 C/s. The temperature escalation began at the 255 mm elevation after 1200 0 C had been reached. At this elevation, the measured peak temperature was limited to 1500 0 C. It was concluded from different thermocouple results, that induced by this first escalation melt was formed in the lower part of the bundle. Consequently, the escalation in the lower part must be much higher, at least up to the melting temperature of zircaloy. Due to the failure in the steam production system, steam starvation in the upper region may explain the beginning of the escalation at the 255 mm elevation. The maximum temperature reached was 2175 0 C on the center rod at the end of the test. The unregularities in the steam supply may be the reason for less oxidation than expected. (orig./GL) [de
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)
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.
DEFF Research Database (Denmark)
Orlowski, A.; St-Pierre, J. F.; Magarkar, A.
2011-01-01
We used atomistic simulations to study the membrane-bound form of catechol-O-methyltransferase (MB-COMT). In particular we investigated the 26-residue transmembrane a-helical segment of MB-COMT together with the 24-residue fragment that links the transmembrane component to the main protein unit...... that was not included in our model. In numerous independent simulations we observed the formation of a salt bridge between ARC 27 and GLU40. The salt bridge closed the flexible loop that formed in the linker and kept it in the vicinity of the membrane-water interface. All simulations supported this conclusion...... that the linker has a clear affinity for the interface and preferentially arranges its residues to reside next to the membrane, without a tendency to relocate into the water phase. Furthermore, an extensive analysis of databases for sequences of membrane proteins that have a single transmembrane helical segment...
Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2
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.
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.
MCNP Simulations of End Flux Peaking in ACR-1000, 2.4 wt % {sup 235}U Fuel Bundles
Energy Technology Data Exchange (ETDEWEB)
Hill, Ian; Donnelly, Jim [Atomic Energy of Canada Limited (AECL), 2251 Speakman Drive, Mississauga, ON, L5K 1B2 (Canada)
2008-07-01
This paper examines the end flux peaking in ACR-1000 fuel bundles. Reactor physics simulations are performed with MCNP to assess the steady state end-flux peaking in an infinite lattice of ACR fuel, as well as to quantify the peaking that occurs during refuelling. 3-dimensional MCNP models are created based on the detailed geometry of the fuel bundle. Detailed position-dependent fuel compositions are obtained from MONTEBURNS which couples MCNP and ORIGIN2.2. Axial and radial power profiles are obtained for both fresh and mid-burnup fuel bundles in an infinite lattice. Subsequently an assessment of the impact of a refuelling transient on the power profiles is performed. The refuelling transient is found to increase the end flux peaking in the region adjacent to light water. (authors)
Redox reactions with empirical potentials: Atomistic battery discharge simulations
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 ...
Atomistic simulation of CO 2 solubility in poly(ethylene oxide) oligomers
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.
Cobra-IE Evaluation by Simulation of the NUPEC BWR Full-Size Fine-Mesh Bundle Test (BFBT)
International Nuclear Information System (INIS)
Burns, C. J.; Aumiler, D.L.
2006-01-01
The COBRA-IE computer code is a thermal-hydraulic subchannel analysis program capable of simulating phenomena present in both PWRs and BWRs. As part of ongoing COBRA-IE assessment efforts, the code has been evaluated against experimental data from the NUPEC BWR Full-Size Fine-Mesh Bundle Tests (BFBT). The BFBT experiments utilized an 8 x 8 rod bundle to simulate BWR operating conditions and power profiles, providing an excellent database for investigation of the capabilities of the code. Benchmarks performed included steady-state and transient void distribution, single-phase and two-phase pressure drop, and steady-state and transient critical power measurements. COBRA-IE effectively captured the trends seen in the experimental data with acceptable prediction error. Future sensitivity studies are planned to investigate the effects of enabling and/or modifying optional code models dealing with void drift, turbulent mixing, rewetting, and CHF
Atomistic modeling of carbon Cottrell atmospheres in bcc iron
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.
Degenerate Ising model for atomistic simulation of crystal-melt interfaces
Energy Technology Data Exchange (ETDEWEB)
Schebarchov, D., E-mail: Dmitri.Schebarchov@gmail.com [University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Schulze, T. P., E-mail: schulze@math.utk.edu [Department of Mathematics, University of Tennessee, Knoxville, Tennessee 37996-1300 (United States); Hendy, S. C. [The MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical and Physical Sciences, Victoria University of Wellington, Wellington 6140 (New Zealand); Department of Physics, University of Auckland, Auckland 1010 (New Zealand)
2014-02-21
One of the simplest microscopic models for a thermally driven first-order phase transition is an Ising-type lattice system with nearest-neighbour interactions, an external field, and a degeneracy parameter. The underlying lattice and the interaction coupling constant control the anisotropic energy of the phase boundary, the field strength represents the bulk latent heat, and the degeneracy quantifies the difference in communal entropy between the two phases. We simulate the (stochastic) evolution of this minimal model by applying rejection-free canonical and microcanonical Monte Carlo algorithms, and we obtain caloric curves and heat capacity plots for square (2D) and face-centred cubic (3D) lattices with periodic boundary conditions. Since the model admits precise adjustment of bulk latent heat and communal entropy, neither of which affect the interface properties, we are able to tune the crystal nucleation barriers at a fixed degree of undercooling and verify a dimension-dependent scaling expected from classical nucleation theory. We also analyse the equilibrium crystal-melt coexistence in the microcanonical ensemble, where we detect negative heat capacities and find that this phenomenon is more pronounced when the interface is the dominant contributor to the total entropy. The negative branch of the heat capacity appears smooth only when the equilibrium interface-area-to-volume ratio is not constant but varies smoothly with the excitation energy. Finally, we simulate microcanonical crystal nucleation and subsequent relaxation to an equilibrium Wulff shape, demonstrating the model's utility in tracking crystal-melt interfaces at the atomistic level.
Degenerate Ising model for atomistic simulation of crystal-melt interfaces
International Nuclear Information System (INIS)
Schebarchov, D.; Schulze, T. P.; Hendy, S. C.
2014-01-01
One of the simplest microscopic models for a thermally driven first-order phase transition is an Ising-type lattice system with nearest-neighbour interactions, an external field, and a degeneracy parameter. The underlying lattice and the interaction coupling constant control the anisotropic energy of the phase boundary, the field strength represents the bulk latent heat, and the degeneracy quantifies the difference in communal entropy between the two phases. We simulate the (stochastic) evolution of this minimal model by applying rejection-free canonical and microcanonical Monte Carlo algorithms, and we obtain caloric curves and heat capacity plots for square (2D) and face-centred cubic (3D) lattices with periodic boundary conditions. Since the model admits precise adjustment of bulk latent heat and communal entropy, neither of which affect the interface properties, we are able to tune the crystal nucleation barriers at a fixed degree of undercooling and verify a dimension-dependent scaling expected from classical nucleation theory. We also analyse the equilibrium crystal-melt coexistence in the microcanonical ensemble, where we detect negative heat capacities and find that this phenomenon is more pronounced when the interface is the dominant contributor to the total entropy. The negative branch of the heat capacity appears smooth only when the equilibrium interface-area-to-volume ratio is not constant but varies smoothly with the excitation energy. Finally, we simulate microcanonical crystal nucleation and subsequent relaxation to an equilibrium Wulff shape, demonstrating the model's utility in tracking crystal-melt interfaces at the atomistic level
International Nuclear Information System (INIS)
Yoshida, Hiroyuki; Takase, Kazuyuki; Suzuki, Takayuki
2009-01-01
Two-fluid model can simulate two-phase flow by computational cost less than detailed two-phase flow simulation method such as interface tracking method or particle interaction method. Therefore, two-fluid model is useful for thermal hydraulic analysis in large-scale domain such as a rod bundle. Japan Atomic Energy Agency (JAEA) develops three dimensional two-fluid model analysis code ACE-3D that adopts boundary fitted coordinate system in order to simulate complex shape flow channel. In this paper, boiling two-phase flow analysis in a tight-lattice rod bundle was performed by the ACE-3D. In the results, the void fraction, which distributes in outermost region of rod bundle, is lower than that in center region of rod bundle. The tendency of void fraction distribution agreed with the measurement results by neutron radiography qualitatively. To evaluate effects of two-phase flow model used in the ACE-3D, numerical simulation of boiling two-phase in tight-lattice rod bundle with no lift force model was also performed. In the results, the lift force model has direct effects on void fraction concentration in gap region, and pressure distribution in horizontal plane induced by void fraction distribution cause of bubble movement from the gap region to the subchannel region. The predicted pressure loss in the section that includes no spacer accorded with experimental results with around 10% of differences. The predicted friction pressure loss was underestimated around 20% of measured values, and the effect of the turbulence model is considered as one of the causes of this underestimation. (author)
International Nuclear Information System (INIS)
Hagen, S.; Malauschek, H.; Peck, S.O.; Wallenfels, K.P.
1983-12-01
This report describes the test conduct and results of the bundle test ESBU-1. The test objective was the investigation of temperature escalation of zircaloy clad fuel rods. The investigation of the temperature escalation is part of a program of out-of-pile experiments, performed within the framework of the PNS Several Fuel Damage Program. The bundle was composed of a 3x3 array of fuel rod simulators surrounded by a zircaloy shroud which was insulated with a ZrO 2 fiber ceramic wrap. The fuel rod simulators comprised a tungsten heater, UO 2 annular pellets, and zircaloy cladding over a 0.4 m heated length. A steam flow of 1 g/s was inlet to the bundle. The most pronounced temperature escalation was found on the central rod. The initial heatup rate of 2 0 C/s at 1100 0 C increased to approximately 6 0 C/s. The maximum temperature reached was 2250 0 C. The following fast temperature decrease was caused by runoff of molten zircaloy. Molten zircaloy swept down the thin cladding oxide layer formed during heatup. The melt dissolved the surface of the UO 2 pellets and refroze as a coherent lump in the lower part of the bundle. The remaining pellets fragmented during cooldown and formed a powdery layer on the refrozen lump. The lump was sectioned posttest at several elevations: Dissolution of UO 2 by the molten zircaloy, interaction between the melt and previously oxidized zircaloy, and oxidation of the melt had occurred. (orig.) [de
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
DEFF Research Database (Denmark)
Franova, M. D.; Vattulainen, I.; Ollila, O. H. S.
2014-01-01
The lateral pressure profile of lipid bilayers has gained a lot of attention, since changes in the pressure profile have been suggested to shift the membrane protein conformational equilibrium. This relation has been mostly studied with theoretical methods, especially with molecular dynamics....../monomer fluorescence ratio has been assumed to represent the lateral pressure in the location of the pyrene moieties. Here, we consider the validity of this assumption through atomistic molecular dynamics simulations in a DOPC (dioleoylphosphatidylcholine) membrane, which hosts di-pyr-PC probes with different acyl...... simulations, since established methods to measure the lateral pressure profile experimentally have not been available. The only experiments that have attempted to gauge the lateral pressure profile have been done by using di-pyrenyl-phosphatidylcholine (di-pyr-PC) probes. In these experiments, the excimer...
International Nuclear Information System (INIS)
Ridluan, Artit; Tokuhiro, Akira
2008-01-01
Time-invariant and time-variant numerical simulations of flow through a staggered tube bundle array, idealizing the lower plenum (LP) subsystem configuration of a very high temperature reactor (VHTR), were performed. In Part 1, the CFD prediction of fully periodic isothermal tube-bundle flow using steady Reynolds-averaged Navier-Stokes (SRANS) equations with common turbulence models was investigated at a Reynolds number (Re) of 1.8x10 4 , based on the tube diameter and inlet velocity. Three first-order turbulence models, standard k-ε turbulence, renormalized group (RNG) k-ε, and shear stress transport (SST) k-ω models, and a second-order turbulence model, Reynolds stress model (RSM), were considered. A comparison of CFD simulations and experiment results was made at five locations along (x,y) coordinates. The SRANS simulation showed that no universal model predicted the turbulent Reynolds stresses, and generally, the results were marginal to poor. This is because these models cannot accurately model the periodic, spatiotemporal nature of the complex wake flow structure. (author)
International Nuclear Information System (INIS)
Batta, A.; Class, A.; Litfin, K.; Wetzel, T.
2011-01-01
The Rehme correlation is the most common formula to estimate the pressure drop of spacers in the design phase of new bundle geometries. It is based on considerations of momentum losses and takes into account the obstruction of the flow cross section but it ignores the geometric details of the spacer design. Within the framework of accelerator driven sub-critical reactor systems (ADS), heavy-liquid-metal (HLM) cooled fuel assemblies are considered. At the KArlsruhe Liquid metal LAboratory (KALLA) of the Karlsruhe Institute of Technology a series of experiments to quantify both pressure losses and heat transfer in HLM-cooled rod bundles are performed. The present study compares simulation results obtained with the commercial CFD code Star-CCM to experiments and the Rehme correlation. It can be shown that the Rehme correlation, simulations and experiments all yield similar trends, but quantitative predictions can only be delivered by the CFD which takes into account the full geometric details of the spacer geometry. (orig.)
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.
Fuel bundle movement due to reverse flow
Energy Technology Data Exchange (ETDEWEB)
Wahba, N N; Akalin, O [Ontario Hydro, Toronto, ON (Canada)
1996-12-31
When a break occurs in the inlet feeder or inlet header, the rapid depressurization will cause the channel flow to reverse forcing the string of bundles to accelerate and impact with upstream shield plug. A model has been developed to predict the bundle motion due to the channel flow reversal. The model accounts for various forces acting on the bundle. A series of five reverse flow, bundle acceleration experiments have been conducted simulating a break in the inlet feeder of a CANDU fuel channel. The model has been validated against the experiments. The predicted impact velocities are in good agreement with the measured values. It is demonstrated that the model may be successfully used in predicting bundle relocation timing following a large LOCA (loss of coolant). (author). 7 refs., 3 tabs., 11 figs.
International Nuclear Information System (INIS)
Leavell, W.H.; Sides, W.H.
1975-01-01
The relationship between acoustic intensity of nucleate boiling and void fraction was studied in a simulated LMFBR fuel bundle. Results indicate that as the void fraction increases the detected intensity of nucleate boiling decreased until it was indistinguishable from background noise. (JWR)
Lépinoux, J.; Sigli, C.
2018-01-01
In a recent paper, the authors showed how the clusters free energies are constrained by the coagulation probability, and explained various anomalies observed during the precipitation kinetics in concentrated alloys. This coagulation probability appeared to be a too complex function to be accurately predicted knowing only the cluster distribution in Cluster Dynamics (CD). Using atomistic Monte Carlo (MC) simulations, it is shown that during a transformation at constant temperature, after a short transient regime, the transformation occurs at quasi-equilibrium. It is proposed to use MC simulations until the system quasi-equilibrates then to switch to CD which is mean field but not limited by a box size like MC. In this paper, we explain how to take into account the information available before the quasi-equilibrium state to establish guidelines to safely predict the cluster free energies.
AACSD: An atomistic analyzer for crystal structure and defects
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.
International Nuclear Information System (INIS)
Hazi, G.; Mayer, G.
2005-01-01
For power upgrading VVER-440 reactors we need to know exactly how the temperature measured by the thermocouples is related to the average outlet temperature of the fuel assemblies. Accordingly, detailed knowledge on mixing process in the rod bundles and in the fuel assembly head have great importance. Here we study the hydrodynamics of rod bundles based on the results of direct numerical and large eddy simulation of flows in subchannels. It is shown that secondary flow and flow pulsation phenomena can be observed using both methodologies. Some consequences of these observations are briefly discussed. (author)
Large bundle BWR test CORA-18: Test results
International Nuclear Information System (INIS)
Hagen, S.; Hofmann, P.; Noack, V.; Sepold, L.; Schanz, G.; Schumacher, G.
1998-04-01
The CORA out-of-pile experiments are part of the international Severe Fuel Damage (SFD) Program. They were performed to provide information on the damage progression of Light Water Reactor (LWR) fuel elements in Loss-of-coolant Accidents in the temperature range 1200 C to 2400 C. CORA-18 was the large BWR bundle test corresponding to the PWR test CORA-7. It should investigate if there exists an influence of the BWR bundle size on the fuel damage behaviour. Therefore, the standard-type BWR CORA bundle with 18 fuel rod simulators was replaced by a large bundle with two additional surrounding rows of 30 rods (48 rods total). Power input and steam flow were increased proportionally to the number of fuel rod simulators to give the same initial heat-up rate of about 1 K/s as in the smaller bundles. Emphasis was put on the initial phase of the damage progression. More information on the chemical composition of initial and intermediate interaction products and their relocation behaviour should be obtained. Therefore, power and steam input were terminated after the onset of the temperature escalation. (orig.) [de
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...
Numerical simulation of bubble motion about a grid spacer in a rod bundle
International Nuclear Information System (INIS)
Zhang, Zheng; Hosokawa, Shigeo; Hayashi, Kosuke; Tomiyama, Akio
2009-01-01
Numerical simulations based on a three-dimensional two-way bubble tracking method are carried out to predict bubble motions in a square duct with an obstacle and in a two-by-three rod bundle with a grid spacer. Comparisons between measured and predicted bubble motions demonstrate that the two-way bubble tracking method gives good predictions for trajectories of small bubbles in the upstream side of the grid spacer in the rod bundle geometry. The predicted bubble trajectories clearly show that bubbles are apt to migrate toward the rod surface in the vicinity of the bottom of the grid spacer. Analysis of forces acting on the bubbles confirms that pressure gradient force induced by the presence of the spacer is the main cause of the bubble lateral migration toward the rod surface. Motions of steam bubbles at a nominal operating condition of a pressurized water reactor (PWR) are also predicted by using the bubble tracking method, which indicates that steam bubbles also migrate toward the rod surface at the upstream side of the spacer due to the spacer-induced pressure gradient force. (author)
CFD analysis of flow and heat transfer in Canadian supercritical water reactor bundle
International Nuclear Information System (INIS)
Podila, K.; Rao, Y.F.
2015-01-01
Highlights: • Flow and heat transfer in SCWR fuel bundle design by AECL is studied using CFD. • Bare-rod bundle geometry is tested at 23.5, 25 and 28 MPa using STAR-CCM+ code. • SST k–ω low-Re model was used to study occurrence of heat transfer deterioration. - Abstract: Within the Gen-IV International Forum, AECL is leading the effort in developing a conceptual design for the Canadian SCWR. AECL proposed a new fuel bundle design with two rings of fuel elements placed between central flow tube and the pressure tube. In line with the scope of the conceptual design, the objective of the present CFD work is to aid in developing a bundle heat transfer correlation for the Canadian SCWR fuel bundle design. This paper presents results from an ongoing effort in determining the conditions favorable for occurrence of HTD in the supercritical bundle flows. In the current investigation, bare-rod bundle geometry was tested for the proposed fuel bundle design at 23.5, 25 and 28 MPa using STAR-CCM+ CFD code. Taking advantage of the design symmetry of the fuel bundle, only 1/32 of the computational domain was simulated. The low-Reynolds number modification of SST k–ω turbulence model along with y + < 1 was used in the simulations. For lower mass flow simulations, the increase of inlet temperature and operational pressure was found effective in reducing the occurrence of HTD. For higher mass flow simulations, normal heat transfer behaviour was observed except for the lower pressure range (23.5 MPa)
Cobra-TF simulation of BWR bundle dry out experiments
Energy Technology Data Exchange (ETDEWEB)
Frepoli, C.; Ireland, A.; Hochreiter, L.; Ivanov, K. [Penn State Univ., Dept. of Mechanical and Nuclear Engineering, University Park, PA (United States); Velten, R. [Siemens Nuclear Power GmbH, Erlangen (Germany)
2001-07-01
The COBRA-TF computer code uses a two-fluid, three-field and three-dimensional formulation to model a two-phase flow field in a specific geometry. The liquid phase is divided in a continuous liquid field and a separate dispersed field, which is used to describe the entrained liquid drops. For each space dimension, the code solves three momentum equations, three mass conservation equations and two energy conservation equations. Entrainment and depositions models are implemented into the code to model the mass transfer between the two liquid fields. This study presents the results obtained with COBRA-TF for the simulation of the Siemens 9-9Q BWR Bundle Dryout experiments. The model includes 20 channels and 34 axial nodes in the heated section. The predicted critical power and dryout location is compared with the measured values. An assessment of the code entrainment and de-entrainment models is presented. (authors)
Dynamic behaviour of FBR fuel pin bundles
International Nuclear Information System (INIS)
Martin, P.H.; Van Dorsselaere, J.P.; Ravenet, A.
1990-01-01
A programme of shock tests on a fast neutron reactor subassembly model (SPX1 geometry) including a complete bundle of fuel pins (dummy elements) is being carried out in the BELIER test facility at Cadarache. The purpose of these tests is: to determine the distribution of dynamic forces applied to the fuel rod clads under the impact conditions encountered in a reactor during a earthquake; to reduce as much as possible the conservatism of the methods presently used for the calculation of those forces. The test programme, now being completed, consists of the following steps: impacts on the mock-up in air with an non-compact bundle (situation of the subassembly at beginning of life (BOL) with clearances within the bundle); impacts under the same conditions but with fluid (water) in the subassembly; impacts on the mock-up in air and with a compacted bundle (simulating the conditions of an end-of-life (EOL) bundle with no clearance within the bundle). The accelerations studied in these tests cover the range encountered in design calculations for the subassembly frequencies in beam mode. (author)
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.
International Nuclear Information System (INIS)
Wiehr, K.
1988-05-01
This report is a summary of experimental investigations describing the fuel rod behavior in the refilling and reflooding phase of a loss-of-coolant accident of a PWR. The experiments were performed with 5x5 and 7x7 rod bundles, using indirectly electrically heated fuel rod simulators of full length with original PWR-KWU-geometry, original grid spacers and Zircaloy-4-claddings (Type Biblis B). The fuel rod simulators showed a cosine shaped axial power profile in 7 steps and continuous, respectively. The results describe the influence of the different parameters such as bundle size on the maximum coolant channel blockage, that of the cooling on the size of the circumferential strain of the cladding (azimuthal temperature distribution) a cold control rod guide thimble and the flow direction (axial temperature distribution) on the resulting coolant channel blockage. The rewetting behavior of different fuel rod simulators including ballooned and burst Zircaloy claddings is discussed as well as the influence of thermocouples on the cladding temperature history and the rewetting behavior. All results prove the coolability of a PWR in the case of a LOCA. Therefore, it can be concluded that the ECC-criteria established by licensing authorities can be fulfilled. (orig./HP) [de
DEFF Research Database (Denmark)
Koivuniemi, A.; Vuorela, T.; Kovanen, P. T.
2012-01-01
molecular dynamics simulations to unravel the mechanisms associated with the CETP-mediated lipid exchange. To this end we used both atomistic and coarse-grained models whose results were consistent with each other. We found CETP to bind to the surface of high density lipoprotein (HDL) -like lipid droplets......Cholesteryl ester transfer protein (CETP) transports cholesteryl esters, triglycerides, and phospholipids between different lipoprotein fractions in blood plasma. The inhibition of CETP has been shown to be a sound strategy to prevent and treat the development of coronary heart disease. We employed...... evidence that helix X acts as a lid which conducts lipid exchange by alternating the open and closed states. The findings have potential for the design of novel molecular agents to inhibit the activity of CETP....
Equilibrium polyelectrolyte bundles with different multivalent counterion concentrations
Sayar, Mehmet; Holm, Christian
2010-09-01
We present the results of molecular-dynamics simulations on the salt concentration dependence of the formation of polyelectrolyte bundles in thermodynamic equilibrium. Extending our results on salt-free systems we investigate here deficiency or excess of trivalent counterions in solution. Our results reveal that the trivalent counterion concentration significantly alters the bundle size and size distribution. The onset of bundle formation takes place at earlier Bjerrum length values with increasing trivalent counterion concentration. For the cases of 80%, 95%, and 100% charge compensation via trivalent counterions, the net charge of the bundles decreases with increasing size. We suggest that competition among two different mechanisms, counterion condensation and merger of bundles, leads to a nonmonotonic change in line-charge density with increasing Bjerrum length. The investigated case of having an abundance of trivalent counterions by 200% prohibits such a behavior. In this case, we find that the difference in effective line-charge density of different size bundles diminishes. In fact, the system displays an isoelectric point, where all bundles become charge neutral.
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
Single-phase and two-phase gas-liquid turbulent mixing between subchannels in a simulated rod bundle
International Nuclear Information System (INIS)
Sadatomi, Michio; Kawahara, Akimaro; Sato, Yoshifusa; Tomino, Takayoshi.
1996-01-01
This study is concerned with turbulent mixing which is one of the three mechanisms of cross flows between subchannels in a nuclear fuel rod bundle. The channel used in this experiments was a vertical simulated rod bundle having two subchannels connected through 1 to 3 gaps between two rods and/or rod and channel wall. The number of the gaps was changed to investigate the effect of the number on the turbulent mixing. Turbulent mixing rates of air and water and fluctuations of pressure difference between the subchannels were measured for single-phase and two-phase gas-liquid flows under hydrodynamic equilibrium flow conditions. It has been confirmed that the turbulent mixing rate is affected strongly by the fluctuations especially for liquid phase in two-phase slug or churn flow. (author)
International Nuclear Information System (INIS)
Park, Jong Woon; Choi, Hyun Gyung
2014-01-01
A turbulent fluid flow over staggered tube bundles is of great interest in many engineering fields including nuclear fuel rods, heat exchangers and especially a gas cooled reactor lower plenum. Computational methods have evolved for the simulation of such flow for decades and lattice Boltzmann method (LBM) is one of the attractive methods due to its sound physical basis and ease of computerization including parallelization. In this study to find computational performance of the LBM in turbulent flows over staggered tubes, a fluid flow analysis code employing multi-relaxation time lattice Boltzmann method (MRT-LBM) is developed based on a 2-dimensional D2Q9 lattice model and classical sub-grid eddy viscosity model of Smagorinsky. As a first step, fundamental performance MRT-LBM is investigated against a standard problem of a flow past a cylinder at low Reynolds number in terms of drag forces. As a major step, benchmarking of the MRT-LBM is performed over a turbulent flow through staggered tube bundles at Reynolds number of 18,000. For a flow past a single cylinder, the accuracy is validated against existing experimental data and previous computations in terms of drag forces on the cylinder. Mainly, the MRT-LBM computation for a flow through staggered tube bundles is performed and compared with experimental data and general purpose computational fluid dynamic (CFD) analyses with standard k-ω turbulence and large eddy simulation (LES) equipped with turbulence closures of Smagrinsky-Lilly and wall-adapting local eddy-viscosity (WALE) model. The agreement between the experimental and the computational results from the present MRT-LBM is found to be reasonably acceptable and even comparable to the LES whereas the computational efficiency is superior. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Park, Jong Woon; Choi, Hyun Gyung [Dongguk Univ., Gyeongju (Korea, Republic of). Nuclear and Energy Engineering Dept.
2014-02-15
A turbulent fluid flow over staggered tube bundles is of great interest in many engineering fields including nuclear fuel rods, heat exchangers and especially a gas cooled reactor lower plenum. Computational methods have evolved for the simulation of such flow for decades and lattice Boltzmann method (LBM) is one of the attractive methods due to its sound physical basis and ease of computerization including parallelization. In this study to find computational performance of the LBM in turbulent flows over staggered tubes, a fluid flow analysis code employing multi-relaxation time lattice Boltzmann method (MRT-LBM) is developed based on a 2-dimensional D2Q9 lattice model and classical sub-grid eddy viscosity model of Smagorinsky. As a first step, fundamental performance MRT-LBM is investigated against a standard problem of a flow past a cylinder at low Reynolds number in terms of drag forces. As a major step, benchmarking of the MRT-LBM is performed over a turbulent flow through staggered tube bundles at Reynolds number of 18,000. For a flow past a single cylinder, the accuracy is validated against existing experimental data and previous computations in terms of drag forces on the cylinder. Mainly, the MRT-LBM computation for a flow through staggered tube bundles is performed and compared with experimental data and general purpose computational fluid dynamic (CFD) analyses with standard k-ω turbulence and large eddy simulation (LES) equipped with turbulence closures of Smagrinsky-Lilly and wall-adapting local eddy-viscosity (WALE) model. The agreement between the experimental and the computational results from the present MRT-LBM is found to be reasonably acceptable and even comparable to the LES whereas the computational efficiency is superior. (orig.)
Rabideau, Brooks D; Agarwal, Animesh; Ismail, Ahmed E
2013-04-04
Explicit, all-atom molecular dynamics simulations are used to study the breakup of small bundles of cellulose Iα and Iβ in the ionic liquids [BMIM]Cl, [EMIM]Ac, and [DMIM]DMP. In all cases, significant breakup of the bundles is observed with the initial breakup following a common underlying mechanism. Anions bind strongly to the hydroxyl groups of the exterior strands of the bundle, forming negatively charged complexes. Binding also weakens the intrastrand hydrogen bonds present in the cellulose strands, providing greater strand flexibility. Cations then intercalate between the individual strands, likely due to charge imbalances, providing the bulk to push the individual moieties apart and initiating the separation. The peeling of an individual strand from the main bundle is observed in [EMIM]Ac with an analysis of its hydrogen bonds with other strands showing that the chain detaches glucan by glucan from the main bundle in discrete, rapid events. Further analysis shows that the intrastrand hydrogen bonds of each glucan tend to break for a sustained period of time before the interstrand hydrogen bonds break and strand detachment occurs. Examination of similar nonpeeling strands shows that, without this intrastrand hydrogen bond breakage, the structural rigidity of the individual unit can hinder its peeling despite interstrand hydrogen bond breakage.
Hydrodynamics around a spacer of a VVER-440 fuel rod bundle
International Nuclear Information System (INIS)
Mayer, G.; Hazi, G.; Kavran, P.
2004-01-01
Recently, an intensive research has been started in our institute, focusing on the hydrodynamics of fuel rod bundles. Numerical computations have been planed to be carried out in a three level bottom-up hierarchy, using direct numerical simulation, large eddy simulation and Reynolds averaged Navier-Stokes approach. Here, we give a description of the numerical method applied for direct numerical and large eddy simulation. We present some preliminary results obtained by the simulation of the flow around a spacer of a VVER-440 fuel rod bundle. (author)
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.
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
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.
International Nuclear Information System (INIS)
Hanus, N.; Fontana, M.H.; Gnadt, P.A.; MacPherson, R.E.; Smith, C.M.; Wantland, J.L.
1976-01-01
Results of sodium boiling tests in a centrally blocked 19-rod simulated LMFBR subassembly are discussed. The tests were part of the experimental series conducted with bundle 3B in the Fuel Failure Mockup (FFM) at ORNL
DEFF Research Database (Denmark)
Poyry, S.; Cramariuc, O.; Postila, P. A.
2013-01-01
by both ensuring the structural integrity of the protein complex and also by taking part in the proton uptake. Yet, the atom-scale understanding of these highly charged four-tail lipids in the cyt bc(1) function has remained quite unclear. We consider this issue through atomistic molecular dynamics...... the description of the role of the surrounding lipid environment: in addition to the specific CL-protein interactions, we observe the protein domains on the positive side of the membrane to settle against the lipids. Altogether, the simulations discussed in this article provide novel views into the dynamics...... simulations that are applied to the entire cyt bc(1) dimer of the purple photosynthetic bacterium Rhodobacter capsulatus embedded in a lipid bilayer. We find CLs to spontaneously diffuse to the dimer interface to the immediate vicinity of the higher potential heme b groups of the complex's catalytic Q...
Electrostatically actuated oscillator of bundle and double-walled carbon nanotubes
Energy Technology Data Exchange (ETDEWEB)
Kang, Jeong Won; Song, Ki Oh; Hwang, Ho Jung [Chung-Ang University, Seoul (Korea, Republic of); Lee, Jun Ha; Lee, Hoong Joo [Sangmyung University, Chonan (Korea, Republic of); Kwon, Oh Keun [Semyung University, Jecheon (Korea, Republic of); Yoon, Young Sik; Song, Young Jin [Konyang University, Nonsan (Korea, Republic of)
2006-03-15
Schematics of capacitively driven carbon nanotube (CNT) oscillators were presented and investigated by using classical molecular dynamics simulations. While the capacitive force acting on a CNT oscillator extruded it, the force exerted by the excess van der Waals energy sucked the CNT oscillator into the bundle or outer shell. The CNT oscillator could be oscillated by using both the Coulomb and the van der Waals interactions. The van der Waals force of the bundle-type CNT oscillator was less than the van der Waals force of the double-walled CNT oscillator. Molecular dynamics simulation results showed that double-walled CNT oscillators were better than bundle-type CNT oscillators in the aspects of both energy dissipation and stable operation.
Superconductivity in an Inhomogeneous Bundle of Metallic and Semiconducting Nanotubes
Directory of Open Access Journals (Sweden)
Ilya Grigorenko
2013-01-01
Full Text Available Using Bogoliubov-de Gennes formalism for inhomogeneous systems, we have studied superconducting properties of a bundle of packed carbon nanotubes, making a triangular lattice in the bundle's transverse cross-section. The bundle consists of a mixture of metallic and doped semiconducting nanotubes, which have different critical transition temperatures. We investigate how a spatially averaged superconducting order parameter and the critical transition temperature depend on the fraction of the doped semiconducting carbon nanotubes in the bundle. Our simulations suggest that the superconductivity in the bundle will be suppressed when the fraction of the doped semiconducting carbon nanotubes will be less than 0.5, which is the percolation threshold for a two-dimensional triangular lattice.
Exploring the membrane fusion mechanism through force-induced disassembly of HIV-1 six-helix bundle
Energy Technology Data Exchange (ETDEWEB)
Gao, Kai [Key Laboratory of RNA Biology, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Beijing Key Laboratory of Noncoding RNA, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zhang, Yong [Key Laboratory of RNA Biology, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Beijing Key Laboratory of Noncoding RNA, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Lou, Jizhong, E-mail: jlou@ibp.ac.cn [Key Laboratory of RNA Biology, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Beijing Key Laboratory of Noncoding RNA, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China)
2016-05-13
Enveloped virus, such as HIV-1, employs membrane fusion mechanism to invade into host cell. HIV-1 gp41 ectodomain uses six-helix bundle configuration to accomplish this process. Using molecular dynamic simulations, we confirmed the stability of this six-helix bundle by showing high occupancy of hydrogen bonds and hydrophobic interactions. Key residues and interactions important for the bundle integration were characterized by force-induced unfolding simulations of six-helix bundle, exhibiting the collapse order of these groups of interactions. Moreover, our results in some way concerted with a previous theory that the formation of coiled-coil choose a route which involved cooperative interactions between the N-terminal and C-terminal helix. -- Highlights: •Unfolding of HIV-1 gp41 six-helix bundle is studied by molecular dynamics simulations. •Specific interactions responsible for the stability of HIV-1 envelope post-fusion conformation were identified. •The gp41 six-helix bundle transition inducing membrane fusion might be a cooperative process of the three subunits.
Numerical investigation of supercritical water-cooled nuclear reactor in horizontal rod bundles
Energy Technology Data Exchange (ETDEWEB)
Shang Zhi, E-mail: shangzhi@tsinghua.org.c [Faculty of Engineering, Kingston University, London SW15 3DW (United Kingdom); Science and Technology Facilities Council, Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Lo, Simon, E-mail: simon.lo@uk.cd-adapco.co [CD-adapco, Trident House, Basil Hill Road, Didcot OX11 7HJ (United Kingdom)
2010-04-15
The commercial CFD code STAR-CD v4.02 is used as a numerical simulation tool for flows in the supercritical water-cooled nuclear reactor (SCWR). The basic heat transfer element in the reactor core can be considered as round rods and rod bundles. Reactors with vertical or horizontal flow in the core can be found. In vertically oriented core, symmetric characters of flow and heat transfer can be found and two-dimensional analyses are often performed. However, in horizontally oriented core the flow and heat transfer are fully three-dimensional due to the buoyancy effect. In this paper, horizontal rods and rod bundles at SCWR conditions are studied. Special STAR-CD subroutines were developed by the authors to correctly represent the dramatic change in physical properties of the supercritical water with temperature. In the rod bundle simulations, it is found that the geometry and orientation of the rod bundle have strong effects on the wall temperature distributions and heat transfers. In one orientation the square bundle has a higher wall temperature difference than other bundles. However, when the bundles are rotated by 90 deg. the highest wall temperature difference is found in the hexagon bundle. Similar analysis could be useful in design and safety studies to obtain optimum fuel rod arrangement in a SCWR.
Paul, Fabian; Noé, Frank; Weikl, Thomas R
2018-03-27
Unstructured proteins and peptides typically fold during binding to ligand proteins. A challenging problem is to identify the mechanism and kinetics of these binding-induced folding processes in experiments and atomistic simulations. In this Article, we present a detailed picture for the folding of the inhibitor peptide PMI into a helix during binding to the oncoprotein fragment 25-109 Mdm2 obtained from atomistic, explicit-water simulations and Markov state modeling. We find that binding-induced folding of PMI is highly parallel and can occur along a multitude of pathways. Some pathways are induced-fit-like with binding occurring prior to PMI helix formation, while other pathways are conformational-selection-like with binding after helix formation. On the majority of pathways, however, binding is intricately coupled to folding, without clear temporal ordering. A central feature of these pathways is PMI motion on the Mdm2 surface, along the binding groove of Mdm2 or over the rim of this groove. The native binding groove of Mdm2 thus appears as an asymmetric funnel for PMI binding. Overall, binding-induced folding of PMI does not fit into the classical picture of induced fit or conformational selection that implies a clear temporal ordering of binding and folding events. We argue that this holds in general for binding-induced folding processes because binding and folding events in these processes likely occur on similar time scales and do exhibit the time-scale separation required for temporal ordering.
Stress generation by myosin minifilaments in actin bundles
International Nuclear Information System (INIS)
Dasanayake, Nilushi L; Carlsson, Anders E
2013-01-01
Forces and stresses generated by the action of myosin minifilaments are analyzed in idealized computer-generated actin bundles, and compared to results for isotropic actin networks. The bundles are generated as random collections of actin filaments in two dimensions with constrained orientations, crosslinked and attached to two fixed walls. Myosin minifilaments are placed on actin filament pairs and allowed to move and deform the network so that it exerts forces on the walls. The vast majority of simulation runs end with contractile minifilament stress, because minifilaments rotate into energetically stable contractile configurations. This process is aided by the bending and stretching of actin filaments, which accomodate minifilament rotation. Stresses for bundles are greater than those for isotropic networks, and antiparallel filaments generate more tension than parallel filaments. The forces transmitted by the actin network to the walls of the simulation cell often exceed the tension in the minifilament itself. (paper)
DEFF Research Database (Denmark)
Petersen, Michael; Madsen, Jeppe B; Jørgensen, Thomas J D
2017-01-01
activator inhibitor 1 (PAI-1). We report the first multi-microsecond atomistic molecular dynamics simulations of PAI-1 and compare the data with experimental hydrogen/deuterium-exchange data (HDXMS). The simulations reveal notable conformational flexibility of helices D, E and F and major fluctuations...... are observed in the W86-loop which occasionally leads to progressive detachment of β-strand 2 A from β-strand 3 A. An interesting correlation between Cα-RMSD values from simulations and experimental HDXMS data is observed. Helices D, E and F are known to be important for the overall stability of active PAI-1......Both function and dysfunction of serine protease inhibitors (serpins) involve massive conformational change in their tertiary structure but the dynamics facilitating these events remain poorly understood. We have studied the dynamic preludes to conformational change in the serpin plasminogen...
Yazdandoost, Fatemeh; Mirzaeifar, Reza; Qin, Zhao; Buehler, Markus J
2017-05-04
While individual carbon nanotubes (CNTs) are known as one of the strongest fibers ever known, even the strongest fabricated macroscale CNT yarns and fibers are still significantly weaker than individual nanotubes. The loss in mechanical properties is mainly because the deformation mechanism of CNT fibers is highly governed by the weak shear strength corresponding to sliding of nanotubes on each other. Adding polymer coating to the bundles, and twisting the CNT yarns to enhance the intertube interactions are both efficient methods to improve the mechanical properties of macroscale yarns. Here, we perform molecular dynamics (MD) simulations to unravel the unknown deformation mechanism in the intertube polymer chains and also local deformations of the CNTs at the atomistic scale. Our results show that the lateral pressure can have both beneficial and adverse effects on shear strength of polymer coated CNTs, depending on the local deformations at the atomistic scale. In this paper we also introduce a bottom-up bridging strategy between a full atomistic model and a coarse-grained (CG) model. Our trained CG model is capable of incorporating the atomistic scale local deformations of each CNT to the larger scale collect behavior of bundles, which enables the model to accurately predict the effect of lateral pressure on larger CNT bundles and yarns. The developed multiscale CG model is implemented to study the effect of lateral pressure on the shear strength of straight polymer coated CNT yarns, and also the effect of twisting on the pull-out force of bundles in spun CNT yarns.
Wire-wrap bundle compression-characteristics study. Phase I
International Nuclear Information System (INIS)
Chertock, A.J.
1974-06-01
An analytical computer comparison was made of the compression characteristics of proposed wire-wrap bundles. The study included analysis of 7- and 37-rod straight-start bundles (base configuration), and softened 37-rod configurations. The softened configurations analyzed were: straight-start with distributed wireless fuel rods, and the staggered wire-wrap start angles of 0 0 -30 0 -60 0 and 0 0 -45 0 -90 0 . The compression of the bundle simulates the bundle-to-channel interference at end-of-life conditions at which high differential swelling between the channel and bundle has been predicted. The computer results do not include the so-called dispersion effects. The effects of other variables such as pitch length, creep, axial variations in swelling, and degree of swelling were not studied. These analytic studies give an indication of trends only. No credence should be given to specific quantitative load or deflection results quoted in this report
DEFF Research Database (Denmark)
Postila, P. A.; Kaszuba, K.; Sarewicz, M.
2013-01-01
of the cyt bc(1) function have remained unclear especially regarding the substrate binding at the Q(o)-site. In this work we address this issue by performing extensive atomistic molecular dynamics simulations with the cyt bc(1) complex of Rhodobacter capsulatus embedded in a lipid bilayer. Based...... on the simulations we are able to show the atom-level binding modes of two substrate forms: quinol (QH(2)) and quinone (Q). The QH(2) binding at the Q(o)-site involves a coordinated water arrangement that produces an exceptionally close and stable interaction between the cyt b and iron sulfur protein subunits...
International Nuclear Information System (INIS)
Bottoni, M.; Lyczkowski, R.; Ahuja, S.
1995-01-01
Numerical simulation of subcooled boiling in one-dimensional geometry with the Homogeneous Equilibrium Model (HEM) may yield difficulties related to the very low sonic velocity associated with the HEM. These difficulties do not arise with subcritical flow. Possible solutions of the problem include introducing a relaxation of the vapor production rate. Three-dimensional simulations of subcooled boiling in bundle geometry typical of fast reactors can be performed by using two systems of conservation equations, one for the HEM and the other for a Separated Phases Model (SPM), with a smooth transition between the two models
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.
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...
International Nuclear Information System (INIS)
Nilsson, L.; Gustafson, L.; Harju, R.
1978-06-01
The cooling of an electrically heated, full scale 64-rod bundle has been investigated under simulated emergency core cooling conditions. Emphasis was laid on measurements of rod cladding and canister temperatures. By means of difference pressure measurements the levels in bundle, by-pass and downcomer could be estimated and thus the effective reflooding velocity. The test section was modified compared to the pre-tests, in order to improve system effects simulation. A new rod bundle was installed including a hollow, water, rod and 63 indirectly heated rods. Parameter effects of coolant mass flow rate and distribution, initial cladding temperature, pressure and power were studied. The effect of the way the test section was vented was also investigated and turned out to be very significant. (author)
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
Energy Technology Data Exchange (ETDEWEB)
Gray, Alan [The University of Edinburgh, Edinburgh EH9 3JZ, Scotland (United Kingdom); Harlen, Oliver G. [University of Leeds, Leeds LS2 9JT (United Kingdom); Harris, Sarah A., E-mail: s.a.harris@leeds.ac.uk [University of Leeds, Leeds LS2 9JT (United Kingdom); University of Leeds, Leeds LS2 9JT (United Kingdom); Khalid, Syma; Leung, Yuk Ming [University of Southampton, Southampton SO17 1BJ (United Kingdom); Lonsdale, Richard [Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany); Philipps-Universität Marburg, Hans-Meerwein Strasse, 35032 Marburg (Germany); Mulholland, Adrian J. [University of Bristol, Bristol BS8 1TS (United Kingdom); Pearson, Arwen R. [University of Leeds, Leeds LS2 9JT (United Kingdom); University of Hamburg, Hamburg (Germany); Read, Daniel J.; Richardson, Robin A. [University of Leeds, Leeds LS2 9JT (United Kingdom); The University of Edinburgh, Edinburgh EH9 3JZ, Scotland (United Kingdom)
2015-01-01
The current computational techniques available for biomolecular simulation are described, and the successes and limitations of each with reference to the experimental biophysical methods that they complement are presented. Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. In this article, the successes and limitations of biomolecular simulation and the further developments that are likely in the near future are discussed. A brief overview is also provided of the experimental biophysical methods that are commonly used to probe biomolecular structure and dynamics, and the accuracy of the information that can be obtained from each is compared with that from modelling. It is concluded that progress towards an accurate spatial and temporal model of biomacromolecules requires a combination of all of these biophysical techniques, both experimental and computational.
International Nuclear Information System (INIS)
Lee, Chiyoung; Kwack, Youngkyun; Park, Juyong; Shin, Changhwan; In, Wangkee
2013-01-01
Our research group has investigated the effect of P/D difference on the behavior of turbulent rod bundle flow without the mixing vane spacer grid, using PIV (Particle Image Velocimetry) and MIR (Matching Index of Refraction) techniques for tight lattice fuel rod bundle application. In this work, using the tight-lattice rod bundle with a twist-mixing vane spacer grid, the turbulent rod bundle flow is preliminarily examined to validate the PIV measurement and CFD (Computational Fluid Dynamics) simulation. The turbulent flow in the tight-lattice rod bundle with a twist-mixing vane spacer grid was preliminarily examined to validate the PIV measurement and CFD simulation. Both were in agreement with each other within a reasonable degree of accuracy. Using PIV measurement and CFD simulation tested in this work, the detailed investigations on the behavior of turbulent rod bundle flow with the twist-mixing vane spacer grid will be performed at various conditions, and reported in the near future
Laminar simulation of intersubchannel mixing in a triangular nuclear fuel bundle geometry
International Nuclear Information System (INIS)
Zaretsky, A.; Lightstone, M.F.; Tullis, S.
2015-01-01
Highlights: • Quasi-periodic flow was observed through rod-to-wall gaps. • Triangular subchannel flows were fundamentally irregular. • Cross-gap flow was influenced both by local and adjacent cross-gap intensity. • Phase-linking between gaps induced cross-plane peripheral circulation through rod–wall gaps. • Cross-gap flow structure was dependent on subchannel geometry. - Abstract: Predicting temperature distributions in fuel rod bundles is an important component of nuclear reactor safety analysis. Intersubchannel mixing acts to homogenize coolant temperatures thus reducing the likelihood of localized regions of high fuel temperature. Previous research has shown that intersubchannel mixing in nuclear fuel rod bundles is enhanced by a large-scale quasi-periodic energetic fluid motion, which transports fluid on the cross-plane between the narrow gaps connecting subchannels. This phenomenon has also been observed in laminar flows. Unsteady laminar flow simulations were performed in a simplified bundle of three rods with a pipe. Three similar geometries of varying gap width were examined, and a thermal trace was implemented on the first geometry. Thermal mixing was driven by the advection of energy between subchannels by the cross-plane flow. Flow through the rod-to-wall gaps in the wall subchannels alternated with a dominant frequency, particularly when rod-to-wall gaps were smaller than rod-to-rod gaps. Significant phase-linking between rod-to-wall gaps was also observed such that a peripheral circulation occurred through each gap simultaneously. Cross-plane flow through the rod-to-rod gaps in the triangular subchannel was irregular in each case. This was due to the fundamental irregularity of the triangular subchannel geometry. Vortices were continually broken up by cross-plane flow from other gaps due to the odd number of fluid pathways within the central subchannel. Cross-plane flow in subchannel geometries is highly interconnected between gaps. The
Redox reactions with empirical potentials: atomistic battery discharge simulations.
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.
Higher order jet prolongations type gauge natural bundles over vector bundles
Directory of Open Access Journals (Sweden)
Jan Kurek
2004-05-01
Full Text Available Let $rgeq 3$ and $mgeq 2$ be natural numbers and $E$ be a vector bundle with $m$-dimensional basis. We find all gauge natural bundles ``similar" to the $r$-jet prolongation bundle $J^rE$ of $E$. We also find all gauge natural bundles ``similar" to the vector $r$-tangent bundle $(J^r_{fl}(E,R_0^*$ of $E$.
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.
Gray, Alan; Harlen, Oliver G; Harris, Sarah A; Khalid, Syma; Leung, Yuk Ming; Lonsdale, Richard; Mulholland, Adrian J; Pearson, Arwen R; Read, Daniel J; Richardson, Robin A
2015-01-01
Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. In this article, the successes and limitations of biomolecular simulation and the further developments that are likely in the near future are discussed. A brief overview is also provided of the experimental biophysical methods that are commonly used to probe biomolecular structure and dynamics, and the accuracy of the information that can be obtained from each is compared with that from modelling. It is concluded that progress towards an accurate spatial and temporal model of biomacromolecules requires a combination of all of these biophysical techniques, both experimental and computational.
Atomistic simulations of cation hydration in sodium and calcium montmorillonite nanopores
Yang, Guomin; Neretnieks, Ivars; Holmboe, Michael
2017-08-01
During the last four decades, numerous studies have been directed to the swelling smectite-rich clays in the context of high-level radioactive waste applications and waste-liners for contaminated sites. The swelling properties of clay mineral particles arise due to hydration of the interlayer cations and the diffuse double layers formed near the negatively charged montmorillonite (MMT) surfaces. To accurately study the cation hydration in the interlayer nanopores of MMT, solvent-solute and solvent-clay surface interactions (i.e., the solvation effects and the shape effects) on the atomic level should be taken into account, in contrast to many recent electric double layer based methodologies using continuum models. Therefore, in this research we employed fully atomistic simulations using classical molecular dynamics (MD) simulations, the software package GROMACS along with the CLAYFF forcefield and the SPC/E water model. We present the ion distributions and the deformation of the hydrated coordination structures, i.e., the hydration shells of Na+ and Ca2+ in the interlayer, respectively, for MMT in the first-layer, the second-layer, the third-layer, the fourth-layer, and the fifth-layer (1W, 2W, 3W, 4W, and 5W) hydrate states. Our MD simulations show that Na+ in Na-MMT nanopores have an affinity to the ditrigonal cavities of the clay layers and form transient inner-sphere complexes at about 3.8 Å from clay midplane at water contents less than the 5W hydration state. However, these phenomena are not observed in Ca-MMT regardless of swelling states. For Na-MMT, each Na+ is coordinated to four water molecules and one oxygen atom of the clay basal-plane in the first hydration shell at the 1W hydration state, and with five to six water molecules in the first hydration shell within a radius of 3.1 Å at all higher water contents. In Ca-MMT, however each Ca2+ is coordinated to approximately seven water molecules in the first hydration shell at the 1W hydration state and
THEBES: a thermal hydraulic code for the calculation of transient two phase flow in bundle geometry
International Nuclear Information System (INIS)
Camous, F.
1983-01-01
The three dimensional thermal hydraulic code THEBES, capable to calculate transient boiling of sodium in rod bundles is described here. THEBES, derived from the transient single phase code SABRE-2A, was developed in CADARACHE by the SIES to analyse the SCARABEE N loss of flow experiments. This paper also presents the results of tests which were performed against various types of experiments: (1) transient boiling in a 7 pin bundle simulating a partial blockage at the bottom of a subassembly (rapid transient SCARABEE 7.2 experiment), (2) transient boiling in a 7 pin bundle simulating a coolant coast down (slow transient SCARABEE 7.3 experiment), (3) steady local and generalised boiling in a 19 pin bundle (GR 19 I experiment), (4) transient boiling in a 19 pin bundle simulating a coolant coast down (GR 19 I experiment), (5) steady local boiling in a 37 pin bundle with internal blockage (MOL 7C experiment). Excellent agreement was found between calculated and experimental results for these different situations. Our conclusion is that THEBES is able to calculate transient boiling of sodium in rod bundles in a quite satisfying way
Analytical prediction of turbulent friction factor for a rod bundle
International Nuclear Information System (INIS)
Bae, Jun Ho; Park, Joo Hwan
2011-01-01
An analytical calculation has been performed to predict the turbulent friction factor in a rod bundle. For each subchannel constituting a rod bundle, the geometry parameters are analytically derived by integrating the law of the wall over each subchannel with the consideration of a local shear stress distribution. The correlation equations for a local shear stress distribution are supplied from a numerical simulation for each subchannel. The explicit effect of a subchannel shape on the geometry parameter and the friction factor is reported. The friction factor of a corner subchannel converges to a constant value, while the friction factor of a central subchannel steadily increases with a rod distance ratio. The analysis for a rod bundle shows that the friction factor of a rod bundle is largely affected by the characteristics of each subchannel constituting a rod bundle. The present analytic calculations well predict the experimental results from the literature with rod bundles in circular, hexagonal, and square channels.
DEFF Research Database (Denmark)
Heikkila, E.; Martinez-Seara, H.; Gurtovenko, A. A.
2014-01-01
Despite being chemically inert as a bulk material, nanoscale gold can pose harmful side effects to living organisms. In particular, cationic Au nanoparticles (AuNP+) of 2 nm diameter or less permeate readily through plasma membranes and induce cell death. We report atomistic simulations of cationic...... to be governed by cooperative effects where AuNP+, counterions, water, and the two membrane leaflets all contribute. On the extracellular side, we find that the nanoparticle has to cross a free energy barrier of about 5 k(B)T prior forming a stable contact with the membrane. This results in a rearrangement...
The avalanche process of the multilinear fiber bundles model
International Nuclear Information System (INIS)
Hao, Da-Peng; Tang, Gang; Xun, Zhi-Peng; Xia, Hui; Han, Kui
2012-01-01
In order to describe the smooth nonlinear constitutive behavior in the process of fracture of ductile micromechanics structures, the multilinear fiber bundle model was constructed, based on the bilinear fiber bundle model. In the multilinear fiber bundle model, the Young modulus of a fiber is assumed to decay K max times before the final failure occurs. For the large K max region, this model can describe the smooth nonlinear constitutive behavior well. By means of analytical approximation and numerical simulation, we show that the two critical parameters, i.e. the decay ratio of the Young modulus and the maximum number of decays, have substantial effects on the failure process of the bundle. From a macroscopic view, the model can provide various shapes of constitutive curves, which represent diverse kinds of tensile fracture processes. However, at the microscopic scale, the statistical properties of the model are in accord with the classical fiber bundle model. (paper)
Physically representative atomistic modeling of atomic-scale friction
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
Interactive hypermedia training manual for spent-fuel bundle counters
International Nuclear Information System (INIS)
Basso, R.A.
1990-07-01
Spent-fuel bundle counters, developed by the Canadian Safeguards Support Program for the International Atomic Energy Agency, provide a secure and independent means of counting the number of irradiated fuel bundles discharged into the fuel storage bays at CANDU nuclear power stations. Paper manuals have been traditionally used to familiarize IAEA inspectors with the operation, maintenance and extensive reporting capabilities of the bundle counters. To further assist inspectors, an interactive training manual has been developed on an Apple Macintosh computer using hypermedia software. The manual uses interactive animation and sound, in conjunction with the traditional text and graphics, to simulate the underlying operation and logic of the bundle counters. This paper presents the key features of the interactive manual and highlights the advantages of this new technology for training
International Nuclear Information System (INIS)
Choi, Hyeon Kyeong; Park, Jong Woon
2013-01-01
In this work, behavior of unsteady and oscillating flow through a typical tube bundle array are analyzed by unsteady computations: 2D unsteady Reynolds averaged Navier-Stokes (URANS) and 3D Large Eddy Simulation (LES) and the results are compared with existing experimental data. In order to confirm appropriateness and limitations of CFD applications in the Korean VHTR design, two types of unsteady computations are performed such as 2D unsteady Reynolds averaged Navier-Stokes (URANS) and 3D Large Eddy Simulation (LES) for the existing tube bundle array. The velocity component profiles are compared with the experimental data and it is concluded that the URANS with the standard k-ω model is reasonably appropriate for cost-effective VHTR lower plenum analysis. Nevertheless, if more accurate results are needed, the LES-Smagorinsky computation is recommended considering limitations in the time averaged RANS in capturing small eddies
Accuracy of Shack-Hartmann wavefront sensor using a coherent wound fibre image bundle
Zheng, Jessica R.; Goodwin, Michael; Lawrence, Jon
2018-03-01
Shack-Hartmannwavefront sensors using wound fibre image bundles are desired for multi-object adaptive optical systems to provide large multiplex positioned by Starbugs. The use of a large-sized wound fibre image bundle provides the flexibility to use more sub-apertures wavefront sensor for ELTs. These compact wavefront sensors take advantage of large focal surfaces such as the Giant Magellan Telescope. The focus of this paper is to study the wound fibre image bundle structure defects effect on the centroid measurement accuracy of a Shack-Hartmann wavefront sensor. We use the first moment centroid method to estimate the centroid of a focused Gaussian beam sampled by a simulated bundle. Spot estimation accuracy with wound fibre image bundle and its structure impact on wavefront measurement accuracy statistics are addressed. Our results show that when the measurement signal-to-noise ratio is high, the centroid measurement accuracy is dominated by the wound fibre image bundle structure, e.g. tile angle and gap spacing. For the measurement with low signal-to-noise ratio, its accuracy is influenced by the read noise of the detector instead of the wound fibre image bundle structure defects. We demonstrate this both with simulation and experimentally. We provide a statistical model of the centroid and wavefront error of a wound fibre image bundle found through experiment.
International Nuclear Information System (INIS)
Ryu, Eui-Seung; You, Sung-Chang
2014-01-01
As pressure tube diameter creep increase, the coolant flows through some of the interior subchannels of the fuel bundle are reduced and consequently reduces the Critical Heat Flux (CHF). For this reason, Canadian Utilities have performed the project that developing the new fuel design (modified 37-element bundle) to increase critical heat flux. The modified 37-element (37M) bundle has the same overall geometry as the reference 37-element (37R) bundle that is using in the Wolsong units now but the center element diameter has been reduced from 13.06mm to 11.5mm. The reduction in center element diameter of the 37M bundle design increase the flow of center areas to improve the cooling and thus to enhance CHF. The CHF experiments with 37M bundle string simulator in un-crept and crept (3.3%, 5.1% peak creep) flow channels were completed at Stern Laboratories in 2008. A substantially large increase in dryout-power was observed for the 37M bundle compared to the 37R bundle, particularly in the 5.1% crept channel. As a result of the experiments, Ontario Power Generation (OPG) and Bruce Power (BP) have increased the operational margin with this CHF correlation and has fully refueled the 37M fuel on some units or almost done on the other units. KHNP also has performed the project to refuel the 37M bundle which is the same design with OPG and BP recently. This paper summarizes the comparison assessment of Thermalhydraulic (T/H) behavior for 37M bundle and 37R bundle with their own correlations and geometry parameters. This analysis performed with the thermal hydraulic code (NUCIRC) and the site measured data at the Wolsong Unit2. Tests to evaluate the CHF performance with the 37M fuel bundle have been conducted in 2008 using the un-crept, 3.3% crept and 5.1% crept flow channels in the CHF Test facility at Stern Laboratories. In addition pressure drop tests have been performed at the same time. The changes of geometry from 37R bundle to 37M bundle reduced the center element
International Nuclear Information System (INIS)
Wantland, J.L.; Fontana, M.H.; Gnadt, P.A.; Hanus, N.; MacPherson, R.E.; Smith, C.M.
1976-01-01
Thermal-hydrodynamic testing of sodium-cooled 19-rod simulated LMFBR fuel bundles is being conducted at the O ak Ridge National Laboratory in the Fuel Failure Mockup (FFM), an engineering-scale high-temperature sodium facility which provides prototypic flows, temperatures and power densities. Electrically heated bundles have been tested with two scalloped and two hexagonal duct configurations. Peripheral helical flows, attributed to the spacers, have been observed with strengths dependent upon the evenness and relative sizes of the peripheral flow areas. Diametral sodium temperature profiles are more uniform with smaller peripheral flow areas
Kikuchi, Hideaki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Shimojo, Fuyuki; Saini, Subhash
2003-01-01
Scalability of a low-cost, Intel Xeon-based, multi-Teraflop Linux cluster is tested for two high-end scientific applications: Classical atomistic simulation based on the molecular dynamics method and quantum mechanical calculation based on the density functional theory. These scalable parallel applications use space-time multiresolution algorithms and feature computational-space decomposition, wavelet-based adaptive load balancing, and spacefilling-curve-based data compression for scalable I/O. Comparative performance tests are performed on a 1,024-processor Linux cluster and a conventional higher-end parallel supercomputer, 1,184-processor IBM SP4. The results show that the performance of the Linux cluster is comparable to that of the SP4. We also study various effects, such as the sharing of memory and L2 cache among processors, on the performance.
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.
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.
Xiawa Wu; Robert J. Moon; Ashlie Martini
2013-01-01
The elastic modulus of cellulose IÃ 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...
Finite element modelling of different CANDU fuel bundle types in various refuelling conditions
International Nuclear Information System (INIS)
Roman, M. R.; Ionescu, D. V.; Olteanu, G.; Florea, S.; Radut, A. C.
2016-01-01
The objective of this paper is to develop a finite element model for static strength analysis of the CANDU standard with 37 elements fuel bundle and the SEU43 with 43 elements fuel bundle design for various refuelling conditions. The computer code, ANSYS7.1, is used to simulate the axial compression in CANDU type fuel bundles subject to hydraulic drag loads, deflection of fuel elements, stresses and displacements in the end plates. Two possible situations for the fuelling machine side stops are considered in our analyses, as follows: the last fuel bundle is supported by the two side stops and a side stop can be blocked therefore, the last fuel bundle is supported by only one side stop. The results of the analyses performed are briefly presented and also illustrated in a graphical form. The finite element model developed in present study is verified against test results for endplate displacement and element bowing obtained from strength tests with fuel bundle string and fuelling machine side-stop simulators. Comparison of ANSYS model predictions with these experimental results led to a very good agreement. Despite the difference in hydraulic load between SEU43 and CANDU standard fuel bundles strings, the maximum stress in the SEU43 endplate is about the same with the maximum stress in the CANDU standard endplate. The comparative assessment reveals that SEU43 fuel bundle is able to withstand high flow rate without showing a significant geometric instability. (authors)
The Atiyah bundle and connections on a principal bundle
Indian Academy of Sciences (India)
be the fiber bundle constructed as in (1.1) for the universal principal G-bundle. In a work in progress, we hope to show that the universal G-connection can be realized as a fiber bundle over C(EG). Turning this ... a G-invariant vector field on EG|U . In other words, we get a bijective linear map between. A(EG)(U) (the space of ...
Polyelectrolyte Bundles: Finite size at thermodynamic equilibrium?
Sayar, Mehmet
2005-03-01
Experimental observation of finite size aggregates formed by polyelectrolytes such as DNA and F-actin, as well as synthetic polymers like poly(p-phenylene), has created a lot of attention in recent years. Here, bundle formation in rigid rod-like polyelectrolytes is studied via computer simulations. For the case of hydrophobically modified polyelectrolytes finite size bundles are observed even in the presence of only monovalent counterions. Furthermore, in the absence of a hydrophobic backbone, we have also observed formation of finite size aggregates via multivalent counterion condensation. The size distribution of such aggregates and the stability is analyzed in this study.
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
Single and two-phase flow pressure drop for CANFLEX bundle
Energy Technology Data Exchange (ETDEWEB)
Park, Joo Hwan; Jun, Ji Su; Suk, Ho Chun [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of); Dimmick, G R; Bullock, D E [Atomic Energy of Canada Limited, Ontario (Canada)
1999-12-31
Friction factor and two-phase flow frictional multiplier for a CANFLEX bundle are newly developed and presented in this paper. CANFLEX as a 43-element fuel bundle has been developed jointly by AECL/KAERI to provide greater operational flexibility for CANDU reactor operators and designers. Friction factor and two-phase flow frictional multiplier have been developed by using the experimental data of pressure drops obtained from two series of Freon-134a (R-134a) CHF tests with a string of simulated CANFLEX bundles in a single phase and a two-phase flow conditions. The friction factor for a CANFLEX bundle is found to be about 20% higher than that of Blasius for a smooth circular pipe. The pressure drop predicted by using the new correlations of friction factor and two-phase frictional multiplier are well agreed with the experimental pressure drop data of CANFLEX bundle within {+-} 5% error. 11 refs., 5 figs. (Author)
Single and two-phase flow pressure drop for CANFLEX bundle
Energy Technology Data Exchange (ETDEWEB)
Park, Joo Hwan; Jun, Ji Su; Suk, Ho Chun [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of); Dimmick, G. R.; Bullock, D. E. [Atomic Energy of Canada Limited, Ontario (Canada)
1998-12-31
Friction factor and two-phase flow frictional multiplier for a CANFLEX bundle are newly developed and presented in this paper. CANFLEX as a 43-element fuel bundle has been developed jointly by AECL/KAERI to provide greater operational flexibility for CANDU reactor operators and designers. Friction factor and two-phase flow frictional multiplier have been developed by using the experimental data of pressure drops obtained from two series of Freon-134a (R-134a) CHF tests with a string of simulated CANFLEX bundles in a single phase and a two-phase flow conditions. The friction factor for a CANFLEX bundle is found to be about 20% higher than that of Blasius for a smooth circular pipe. The pressure drop predicted by using the new correlations of friction factor and two-phase frictional multiplier are well agreed with the experimental pressure drop data of CANFLEX bundle within {+-} 5% error. 11 refs., 5 figs. (Author)
International Nuclear Information System (INIS)
Misawa, Takeharu; Yoshida, Hiroyuki; Akimoto, Hajime
2008-01-01
In Japan Atomic Energy Agency (JAEA), the Innovative Water Reactor for Flexible Fuel Cycle (FLWR) has been developed. For thermal design of FLWR, it is necessary to develop analytical method to predict boiling transition of FLWR. Japan Atomic Energy Agency (JAEA) has been developing three-dimensional two-fluid model analysis code ACE-3D, which adopts boundary fitted coordinate system to simulate complex shape channel flow. In this paper, as a part of development of ACE-3D to apply to rod bundle analysis, introduction of parallelization to ACE-3D and assessments of ACE-3D are shown. In analysis of large-scale domain such as a rod bundle, even two-fluid model requires large number of computational cost, which exceeds upper limit of memory amount of 1 CPU. Therefore, parallelization was introduced to ACE-3D to divide data amount for analysis of large-scale domain among large number of CPUs, and it is confirmed that analysis of large-scale domain such as a rod bundle can be performed by parallel computation with keeping parallel computation performance even using large number of CPUs. ACE-3D adopts two-phase flow models, some of which are dependent upon channel geometry. Therefore, analyses in the domains, which simulate individual subchannel and 37 rod bundle, are performed, and compared with experiments. It is confirmed that the results obtained by both analyses using ACE-3D show agreement with past experimental result qualitatively. (author)
International Nuclear Information System (INIS)
Barsamian, H.R.; Hassan, Y.A.
1996-01-01
Turbulence is one of the most commonly occurring phenomena of engineering interest in the field of fluid mechanics. Since most flows are turbulent, there is a significant payoff for improved predictive models of turbulence. One area of concern is the turbulent buffeting forces experienced by the tubes in steam generators of nuclear power plants. Although the Navier-Stokes equations are able to describe turbulent flow fields, the large number of scales of turbulence limit practical flow field calculations with current computing power. The dynamic subgrid scale closure model of Germano et. al (1991) is used in the large eddy simulation code GUST for incompressible isothermal flows. Tube bundle geometries of staggered and non-staggered arrays are considered in deep bundle simulations. The advantage of the dynamic subgrid scale model is the exclusion of an input model coefficient. The model coefficient is evaluated dynamically for each nodal location in the flow domain. Dynamic subgrid scale results are obtained in the form of power spectral densities and flow visualization of turbulent characteristics. Comparisons are performed among the dynamic subgrid scale model, the Smagorinsky eddy viscosity model (Smagorinsky, 1963) (that is used as the base model for the dynamic subgrid scale model) and available experimental data. Spectral results of the dynamic subgrid scale model correlate better with experimental data. Satisfactory turbulence characteristics are observed through flow visualization
Predictions of Critical Heat Flux Using the ASSERT-PV Subchannel Code for a CANFLEX Variant Bundle
International Nuclear Information System (INIS)
Onder, Ebru Nihan; Leung, Laurence; Kim, Hung; Rao, Yanfei
2009-01-01
The ASSERT-PV subchannel code developed by AECL has been applied as a design-assist tool to the advanced CANDU 1 reactor fuel bundle. Based primarily on the CANFLEX 2 fuel bundle, several geometry changes (such as element sizes and pitchcircle diameters of various element rings) were examined to optimize the dryout power and pressure-drop performances of the new fuel bundle. An experiment was performed to obtain dryout power measurements for verification of the ASSERT-PV code predictions. It was carried out using an electrically heated, Refrigerant-134a cooled, fuel bundle string simulator. The axial power profile of the simulator was uniform, while the radial power profile of the element rings was varied simulating profiles in bundles with various fuel compositions and burn-ups. Dryout power measurements are predicted closely using the ASSERT-PV code, particularly at low flows and low pressures, but are overpredicted at high flows and high pressures. The majority of data shows that dryout powers are underpredicted at low inlet-fluid temperatures but overpredicted at high inlet-fluid temperatures
International Nuclear Information System (INIS)
Podesta, Marion
2008-01-01
The increase of bundle supply has become widespread in several sectors (for instance in telecommunications and energy fields). This paper review relates strategic aspects of bundling. The main purpose of this paper is to analyze profitability of bundling strategies according to the degree of competition and the characteristics of goods. Moreover, bundling can be used as price discrimination tool, screening device or entry barriers. In monopoly case bundling strategy is efficient to sort consumers in different categories in order to capture a maximum of surplus. However, when competition increases, the profitability on bundling strategies depends on correlation of consumers' reservations values. (author)
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.
Experimental benchmark data for PWR rod bundle with spacer-grids
International Nuclear Information System (INIS)
Dominguez-Ontiveros, Elvis E.; Hassan, Yassin A.; Conner, Michael E.; Karoutas, Zeses
2012-01-01
In numerical simulations of fuel rod bundle flow fields, the unsteady Navier–Stokes equations have to be solved in order to determine the time (phase) dependent characteristics of the flow. In order to validate the simulations results, detailed comparison with experimental data must be done. Experiments investigating complex flows in rod bundles with spacer grids that have mixing devices (such as flow mixing vanes) have mostly been performed using single-point measurements. In order to obtain more details and insight on the discrepancies between experimental and numerical data as well as to obtain a global understanding of the causes of these discrepancies, comparisons of the distributions of complete phase-averaged velocity and turbulence fields for various locations near spacer-grids should be performed. The experimental technique Particle Image Velocimetry (PIV) is capable of providing such benchmark data. This paper describes an experimental database obtained using two-dimensional Time Resolved Particle Image Velocimetry (TR-PIV) measurements within a 5 × 5 PWR rod bundle with spacer-grids that have flow mixing vanes. One of the unique characteristic of this set-up is the use of the Matched Index of Refraction technique employed in this investigation to allow complete optical access to the rod bundle. This unique feature allows flow visualization and measurement within the bundle without rod obstruction. This approach also allows the use of high temporal and spatial non-intrusive dynamic measurement techniques namely TR-PIV to investigate the flow evolution below and immediately above the spacer. The experimental data presented in this paper includes explanation of the various cases tested such as test rig dimensions, measurement zones, the test equipment and the boundary conditions in order to provide appropriate data for comparison with Computational Fluid Dynamics (CFD) simulations. Turbulence parameters of the obtained data are presented in order to gain
Jurco, Branislav
2009-01-01
We define 2-crossed module bundle 2-gerbes related to general Lie 2-crossed modules and discuss their properties. A 2-crossed module bundle 2-gerbe over a manifold is defined in terms of a so called 2-crossed module bundle gerbe, which is a crossed module bundle gerbe equipped with an extra sructure. It is shown that string structures can be described and classified using 2-crossed module bundle 2-gerbes.
Investigation of Swirling Flow in Rod Bundle Subchannels Using Computational Fluid Dynamics
International Nuclear Information System (INIS)
Holloway, Mary V.; Beasley, Donald E.; Conner, Michael E.
2006-01-01
The fluid dynamics for turbulent flow through rod bundles representative of those used in pressurized water reactors is examined using computational fluid dynamics (CFD). The rod bundles of the pressurized water reactor examined in this study consist of a square array of parallel rods that are held on a constant pitch by support grids spaced axially along the rod bundle. Split-vane pair support grids are often used to create swirling flow in the rod bundle in an effort to improve the heat transfer characteristics for the rod bundle during both normal operating conditions and in accident condition scenarios. Computational fluid dynamics simulations for a two subchannel portion of the rod bundle were used to model the flow downstream of a split-vane pair support grid. A high quality computational mesh was used to investigate the choice of turbulence model appropriate for the complex swirling flow in the rod bundle subchannels. Results document a central swirling flow structure in each of the subchannels downstream of the split-vane pairs. Strong lateral flows along the surface of the rods, as well as impingement regions of lateral flow on the rods are documented. In addition, regions of lateral flow separation and low axial velocity are documented next to the rods. Results of the CFD are compared to experimental particle image velocimetry (PIV) measurements documenting the lateral flow structures downstream of the split-vane pairs. Good agreement is found between the computational simulation and experimental measurements for locations close to the support grid. (authors)
CFD investigation of vertical rod bundles of supercritical water-cooled nuclear reactor
International Nuclear Information System (INIS)
Shang Zhi
2009-01-01
The commercial CFD code STAR-CD v4.02 is used as the numerical simulation tool for the supercritical water-cooled nuclear reactor (SCWR). The numerical simulation is based on the real full 3D rod bundles' geometry of the nuclear reactors. For satisfying the near-wall resolution of y + ≤ 1, the structure mesh with the stretched fine mesh near wall is employed. The validation of the numerical simulation for mesh generation strategy and the turbulence model for the heat transfer of supercritical water is carried out to compare with 3D tube experiments. After the validation, the same mesh generation strategy and the turbulence model are employed to study three types of the geometry frame of the real rod bundles. Through the numerical investigations, it is found that the different arrangement of the rod bundles will induce the different temperature distribution at the rods' walls. The wall temperature distributions are non-uniform along the wall and the values depend on the geometry frame. At the same flow conditions, downward flow gets higher wall temperature than upward flow. The hexagon geometry frame has the smallest wall temperature difference comparing with the others. The heat transfer is controlled by P/D ratio of the bundles.
Polycation induced actin bundles.
Muhlrad, Andras; Grintsevich, Elena E; Reisler, Emil
2011-04-01
Three polycations, polylysine, the polyamine spermine and the polycationic protein lysozyme were used to study the formation, structure, ionic strength sensitivity and dissociation of polycation-induced actin bundles. Bundles form fast, simultaneously with the polymerization of MgATP-G-actins, upon the addition of polycations to solutions of actins at low ionic strength conditions. This indicates that nuclei and/or nascent filaments bundle due to attractive, electrostatic effect of polycations and the neutralization of repulsive interactions of negative charges on actin. The attractive forces between the filaments are strong, as shown by the low (in nanomolar range) critical concentration of their bundling at low ionic strength. These bundles are sensitive to ionic strength and disassemble partially in 100 mM NaCl, but both the dissociation and ionic strength sensitivity can be countered by higher polycation concentrations. Cys374 residues of actin monomers residing on neighboring filaments in the bundles can be cross-linked by the short span (5.4Å) MTS-1 (1,1-methanedyl bismethanethiosulfonate) cross-linker, which indicates a tight packing of filaments in the bundles. The interfilament cross-links, which connect monomers located on oppositely oriented filaments, prevent disassembly of bundles at high ionic strength. Cofilin and the polysaccharide polyanion heparin disassemble lysozyme induced actin bundles more effectively than the polylysine-induced bundles. The actin-lysozyme bundles are pathologically significant as both proteins are found in the pulmonary airways of cystic fibrosis patients. Their bundles contribute to the formation of viscous mucus, which is the main cause of breathing difficulties and eventual death in this disorder. Copyright © 2011 Elsevier B.V. All rights reserved.
International Nuclear Information System (INIS)
Sepold, L.; Hofmann, P.; Homann, C.
2002-04-01
The QUENCH experiments are to investigate the hydrogen source term that results from the water injection into an uncovered core of a light-water reactor (LWR). The test bundle is made of 21 fuel rod simulators with a length of approximately 2.5 m. 20 fuel rod simulators are heated over a length of 1024 mm, the one unheated fuel rod simulator is located in the center of the test bundle. Heating is carried out electrically using 6-mm-diameter tungsten heating elements installed in the center of the rods and surrounded by annular ZrO 2 pellets. The rod cladding is identical to that used in LWRs: Zircaloy-4, 10.75 mm outside diameter, 0.725 mm wall thickness. The test bundle is instrumented with thermocouples attached to the cladding and the shroud at 17 different elevations with an axial distance between the thermocouples of 100 mm. During the entire test up to the cooldown phase, superheated steam together with the argon as carrier gas enters the test bundle at the bottom end and leaves the test section at the top together with the hydrogen that is produced in the zirconium-steam reaction. The hydrogen is analyzed by three different instruments: two mass spectrometers and a ''Caldos 7 G'' hydrogen measuring device (based on the principle of heat conductivity). Part I of this report describes the results of test QUENCH-04 performed in the QUENCH test facility at the Forschungszentrum Karlsruhe on June 30, 1999. The objective of the experiment QUENCH-04 was to investigate the reaction of the non-preoxidized rod cladding on cooldown by steam rather than quenching by water. Part II of the present report deals with the results of the SVECHA/QUENCH (S/Q) code application to the FZK QUENCH bundle tests. The adaptation of the S/Q code to such kind of calculations is described. The numerical procedure of the recalculation of the temperature test data, and the preparation for the S/Q code input is presented. In particular, the results of the QUENCH-01 and QUENCH-04 test
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.
International Nuclear Information System (INIS)
Allen, Lucy R; Paci, Emanuele
2010-01-01
Fluorescence resonance energy transfer is a powerful technique which is often used to probe the properties of proteins and complex macromolecules. The technique relies on relatively large fluorescent dyes which are engineered into the molecule of interest. In the case of small proteins, these dyes may affect the stability of the protein, and modify the folding kinetics and the folding mechanisms which are being probed. Here we use atomistic simulation to investigate the effect that commonly used fluorescent dyes have on the folding of a four-helix bundle protein. We show that, depending on where the dyes are attached, their effect on the kinetic and thermodynamic properties of the protein may be significant. We find that, while the overall folding mechanism is not affected by the dyes, they can destabilize, or even stabilize, intermediate 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.
Nefness of adjoint bundles for ample vector bundles
Directory of Open Access Journals (Sweden)
Hidetoshi Maeda
1995-11-01
Full Text Available Let E be an ample vector bundle of rank >1 on a smooth complex projective variety X of dimension n. This paper gives a classification of pairs (X,E whose adjoint bundles K_X+det E are not nef in the case when r=n-2.
Molecular modeling and simulation of atactic polystyrene/amorphous silica nanocomposites
International Nuclear Information System (INIS)
Mathioudakis, I; Vogiatzis, G G; Tzoumanekas, C; Theodorou, D N
2016-01-01
The local structure, segmental dynamics, topological analysis of entanglement networks and mechanical properties of atactic polystyrene - amorphous silica nanocomposites are studied via molecular simulations using two interconnected levels of representation: (a) A coarse - grained level. Equilibration at all length scales at this level is achieved via connectivity - altering Monte Carlo simulations. (b) An atomistic level. Initial configurations for atomistic Molecular Dynamics (MD) simulations are obtained by reverse mapping well- equilibrated coarse-grained configurations. By analyzing atomistic MD trajectories, the polymer density profile is found to exhibit layering in the vicinity of the nanoparticle surface. The dynamics of polystyrene (in neat and filled melt systems) is characterized in terms of bond orientation. Well-equilibrated coarse-grained long-chain configurations are reduced to entanglement networks via topological analysis with the CReTA algorithm. Atomistic simulation results for the mechanical properties are compared to the experimental measurements and other computational works. (paper)
Deductive multiscale simulation using order parameters
Ortoleva, Peter J.
2017-05-16
Illustrative embodiments of systems and methods for the deductive multiscale simulation of macromolecules are disclosed. In one illustrative embodiment, a deductive multiscale simulation method may include (i) constructing a set of order parameters that model one or more structural characteristics of a macromolecule, (ii) simulating an ensemble of atomistic configurations for the macromolecule using instantaneous values of the set of order parameters, (iii) simulating thermal-average forces and diffusivities for the ensemble of atomistic configurations, and (iv) evolving the set of order parameters via Langevin dynamics using the thermal-average forces and diffusivities.
Savic, Ivana; Mingo, Natalio; Donadio, Davide; Galli, Giulia
2010-03-01
It has been recently proposed that Si and SiGe based nanostructured materials may exhibit low thermal conductivity and overall promising properties for thermoelectric applications. Hence there is a considerable interest in developing accurate theoretical and computational methods which can help interpret recent measurements, identify the physical origin of the reduced thermal conductivity, as well as shed light on the interplay between disorder and nanostructuring in determining a high figure of merit. In this work, we investigate the capability of an atomistic Green's function method [1] to describe phonon transport in several types of Si and SiGe based systems: amorphous Si, SiGe alloys, planar and nanodot Si/SiGe multilayers. We compare our results with experimental data [2,3], and with the findings of molecular dynamics simulations and calculations based on the Boltzmann transport equation. [1] I. Savic, N. Mingo, and D. A. Stewart, Phys. Rev. Lett. 101, 165502 (2008). [2] S.-M. Lee, D. G. Cahill, and R. Venkatasubramanian, Appl. Phys. Lett. 70, 2957 (1997). [3] G. Pernot et al., submitted.
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
Dryout power of a CANFLEX bundle string with raised bearing pads
International Nuclear Information System (INIS)
Leung, L.K.H.; Dimmick, G.R.; Bullock, D.E.; Inch, W.W.R.; Jun, J.S.; Suk, H.C.
2001-01-01
Dryout power data have been obtained with CANFLEX bundle strings equipped with raised bearing pads (1.7 mm and 1.8 mm height as compared to 1.4 mm in the current Mk-IV design) at Stern Laboratories. The experiment covered a wide range of steam-water flow conditions in three flow tubes simulating uncrept, and 3.3% and 5.1% crept profiles. The dryout power follows consistent parametric trends: it increases with increasing mass-flow rate, and decreases with increasing pressure, inlet-fluid temperature and channel creep. Local and boiling-length-average (BLA) critical-heat-flux (CHF) values were evaluated from the dryout-power measurements. The dryout power and BLA CHF values of the high bearing-pad bundles are higher than those of the low bearing-pad bundles at the same channel inlet flow conditions. On average, the dryout powers for bundles with 1.7 mm and 1.8 mm bearing pads are about 8% and 10%, respectively, higher than those for the bundle with 1.4 mm bearing pads. Compared to the 37-element bundle, an enhancement in dryout power is shown with CANFLEX bundles for all bearing-pad heights, at flow conditions of interest for reactor licensing. The average dryout power enhancement varies from 4% for the CANFLEX bundle with 1.4 mm bearing pads in the uncrept channel to 27% for the CANFLEX bundle with 1.8 mm bearing pads in the 5.1% crept channel. (author)
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)
Automated Algorithms for Quantum-Level Accuracy in Atomistic Simulations: LDRD Final Report.
Energy Technology Data Exchange (ETDEWEB)
Thompson, Aidan Patrick; Schultz, Peter Andrew; Crozier, Paul; Moore, Stan Gerald; Swiler, Laura Painton; Stephens, John Adam; Trott, Christian Robert; Foiles, Stephen Martin; Tucker, Garritt J. (Drexel University)
2014-09-01
This report summarizes the result of LDRD project 12-0395, titled "Automated Algorithms for Quantum-level Accuracy in Atomistic Simulations." During the course of this LDRD, we have developed an interatomic potential for solids and liquids called Spectral Neighbor Analysis Poten- tial (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected on to a basis of hyperspherical harmonics in four dimensions. The SNAP coef- ficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. Global optimization methods in the DAKOTA software package are used to seek out good choices of hyperparameters that define the overall structure of the SNAP potential. FitSnap.py, a Python-based software pack- age interfacing to both LAMMPS and DAKOTA is used to formulate the linear regression problem, solve it, and analyze the accuracy of the resultant SNAP potential. We describe a SNAP potential for tantalum that accurately reproduces a variety of solid and liquid properties. Most significantly, in contrast to existing tantalum potentials, SNAP correctly predicts the Peierls barrier for screw dislocation motion. We also present results from SNAP potentials generated for indium phosphide (InP) and silica (SiO 2 ). We describe efficient algorithms for calculating SNAP forces and energies in molecular dynamics simulations using massively parallel computers
Energy Technology Data Exchange (ETDEWEB)
Tanaka, Kosuke; Yamamoto, Yuji; Nagamine, Tsuyoshi; Maeda, Koji [Japan Nuclear Cycle Development Inst., Oarai, Ibaraki (Japan). Oarai Engineering Center
2000-10-01
Bundle duct interaction (BDI) caused by expansion of fuel pin bundle becomes one of the main limiting factors for fuel life times. Then, it is important for the design of fast reactor fuel assembly to understand the BDI behavior in detail. In order to understand the BDI behavior, out of pile compressive tests were conducted for FFTF type bundle by use of X-ray CT equipment. In these compressive tests, two type bundles with different accuracy of initial wire position were conducted. The objective of this test is to evaluate the influence of the initial error from standard position of wire at the same axial position. The locations of the pins and the duct flats are analyzed from CT image data. Quantitative evaluation was performed at the CT image data and discussed the bundle deformation status under BDI condition. Following results are obtained. 1) The accuracy of initial wire position is strongly depends on the pin-to-duct contact behavior. In the case of bundle with large error from standard position, pin-to-duct contact is delayed. 2) The BDI mitigation of the bundle with small error from standard wire position is following: The elastic ovality is the dominant deformation in mild BDI condition, then the wire dispersion and pin dispersion are occurred in severe BDI condition. 3) The BDI mitigation of the bundle with large error from standard wire position is following: The elastic ovality and local bowing of pins with large error from standard wire position are occurred in mild BDI condition, then pin dispersion is occurred around pins with large error from standard wire position, finally wire dispersion is occurred in severe BDI condition. 4) The existence of pins with large error from standard wire position is effective to delay the pin-to-duct contact, but the existence of these pins is possible to contact of pin- to- pin. (author)
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
Experimental study on the effect of heat flux tilt on rod bundle dryout limitation
Energy Technology Data Exchange (ETDEWEB)
Sugawara, S; Terunuma, K; Kamoshida, H [Power Reactor and Nuclear Fuel Development Corp., Oarai, Ibaraki (Japan). Oarai Engineering Center
1996-12-31
The effect of heat flux tilt on rod bundle dryout limitation was studied experimentally using a full-scale mock-up test facility and simulated 36-rod fuel bundles in which heater pins have azimuthal nonuniform heat flux distribution (i.e., heat flux tilt). Experimental results for typical lateral power distribution in the bundle indicate that the bundle dryout power with azimuthal heat flux tilt is higher than that without azimuthal heat flux tilt in the entire experimental range. Consequently, it is concluded that the dryout experiment using the test bundle with heater pins which has circumferentially uniform heat flux distribution gives conservative results for the usual lateral power distribution in a bundle in which the relative power of outermost-circle fuel rods is higher than those of middle- and inner-circle ones. (author). 15 refs., 2 tabs., 8 figs.
Experimental study on the effect of heat flux tilt on rod bundle dryout limitation
International Nuclear Information System (INIS)
Sugawara, S.; Terunuma, K.; Kamoshida, H.
1995-01-01
The effect of heat flux tilt on rod bundle dryout limitation was studied experimentally using a full-scale mock-up test facility and simulated 36-rod fuel bundles in which heater pins have azimuthal nonuniform heat flux distribution (i.e., heat flux tilt). Experimental results for typical lateral power distribution in the bundle indicate that the bundle dryout power with azimuthal heat flux tilt is higher than that without azimuthal heat flux tilt in the entire experimental range. Consequently, it is concluded that the dryout experiment using the test bundle with heater pins which has circumferentially uniform heat flux distribution gives conservative results for the usual lateral power distribution in a bundle in which the relative power of outermost-circle fuel rods is higher than those of middle- and inner-circle ones. (author). 15 refs., 2 tabs., 8 figs
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.
Atomistic modeling and simulation of the role of Be and Bi in Al diffusion in U-Mo fuel
Hofman, G. L.; Bozzolo, G.; Mosca, H. O.; Yacout, A. M.
2011-07-01
Within the RERTR program, previous experimental and modeling studies identified Si as the alloying addition to the Al cladding responsible for inhibiting Al interdiffusion in the UMo fuel. However, difficulties with reprocessing have rendered this choice inappropriate, leading to the need to study alternative elements. In this work, we discuss the results of an atomistic modeling effort which allows for the systematic study of several possible alloying additions. Based on the behavior observed in the phase diagrams, beryllium or bismuth additions suggest themselves as possible options to replace Si. The results of temperature-dependent simulations using the Bozzolo-Ferrante-Smith (BFS) method for the energetics for varying concentrations of either element are shown, indicating that Be could have a substantial effect in stopping Al interdiffusion, while Bi does not. Details of the calculations and the dependence of the role of each alloying addition as a function of temperature and concentration (of beryllium or bismuth in Al) are shown.
Atomistic modeling and simulation of the role of Be and Bi in Al diffusion in U-Mo fuel
Energy Technology Data Exchange (ETDEWEB)
Hofman, G.L. [Argonne National Laboratory, 9700 S. Cass Ave., Argonne, IL 60439 (United States); Bozzolo, G., E-mail: guille_bozzolo@yahoo.com [Argonne National Laboratory, 9700 S. Cass Ave., Argonne, IL 60439 (United States); Mosca, H.O. [Gerencia de Investigaciones y Aplicaciones, CNEA, Av. Gral Paz 1499, B165KNA, San Martin, Buenos Aires (Argentina); Yacout, A.M. [Argonne National Laboratory, 9700 S. Cass Ave., Argonne, IL 60439 (United States)
2011-07-15
Within the RERTR program, previous experimental and modeling studies identified Si as the alloying addition to the Al cladding responsible for inhibiting Al interdiffusion in the UMo fuel. However, difficulties with reprocessing have rendered this choice inappropriate, leading to the need to study alternative elements. In this work, we discuss the results of an atomistic modeling effort which allows for the systematic study of several possible alloying additions. Based on the behavior observed in the phase diagrams, beryllium or bismuth additions suggest themselves as possible options to replace Si. The results of temperature-dependent simulations using the Bozzolo-Ferrante-Smith (BFS) method for the energetics for varying concentrations of either element are shown, indicating that Be could have a substantial effect in stopping Al interdiffusion, while Bi does not. Details of the calculations and the dependence of the role of each alloying addition as a function of temperature and concentration (of beryllium or bismuth in Al) are shown.
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...
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
International Nuclear Information System (INIS)
Vishnoi, A.K.; Chandraker, D.K.; Pal, A.K.; Vijayan, P.K.; Saha, D.
2011-01-01
The designer of a nuclear reactor system has to ensure its safety during normal operation as well as accidental conditions. This requires, among other things, a proper understanding of the various thermal hydraulic phenomena occurring in the reactor core. In a nuclear reactor core the fuel elements are the heat source and highly loaded components of the reactor system. Therefore their behaviour under normal and accidental conditions must be extensively investigated. Data generation for Critical heat flux (CHF) in full scale bundle and parallel channel instability studies with at least two full size channels are required in order to evaluate the thermal margin and stability margin of the reactor. The complex nature of these phenomena calls for exhaustive experimental investigations. Fuel Rod Cluster Simulator (FRCS) is a very important component required for the experimental investigation of the thermal hydraulic behaviour of reactor fuel elements under normal and accidental conditions. This paper brings out a comprehensive review of the FRCS elaborating the challenges and important design aspects of the FRCS. Some of the main features and analysis results on the performance of the developed FRCS with respect to the actual nuclear fuel bundle will be presented in the paper. (author)
Nie, Yifan; Liang, Chaoping; Cha, Pil-Ryung; Colombo, Luigi; Wallace, Robert M; Cho, Kyeongjae
2017-06-07
Controlled growth of crystalline solids is critical for device applications, and atomistic modeling methods have been developed for bulk crystalline solids. Kinetic Monte Carlo (KMC) simulation method provides detailed atomic scale processes during a solid growth over realistic time scales, but its application to the growth modeling of van der Waals (vdW) heterostructures has not yet been developed. Specifically, the growth of single-layered transition metal dichalcogenides (TMDs) is currently facing tremendous challenges, and a detailed understanding based on KMC simulations would provide critical guidance to enable controlled growth of vdW heterostructures. In this work, a KMC simulation method is developed for the growth modeling on the vdW epitaxy of TMDs. The KMC method has introduced full material parameters for TMDs in bottom-up synthesis: metal and chalcogen adsorption/desorption/diffusion on substrate and grown TMD surface, TMD stacking sequence, chalcogen/metal ratio, flake edge diffusion and vacancy diffusion. The KMC processes result in multiple kinetic behaviors associated with various growth behaviors observed in experiments. Different phenomena observed during vdW epitaxy process are analysed in terms of complex competitions among multiple kinetic processes. The KMC method is used in the investigation and prediction of growth mechanisms, which provide qualitative suggestions to guide experimental study.
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.
Meng, Fanchao; Chen, Cheng; Hu, Dianyin; Song, Jun
2017-12-01
Combining atomistic simulations and continuum modeling, a comprehensive study of the out-of-plane compressive deformation behaviors of equilateral three-dimensional (3D) graphene honeycombs was performed. It was demonstrated that under out-of-plane compression, the honeycomb exhibits two critical deformation events, i.e., elastic mechanical instability (including elastic buckling and structural transformation) and inelastic structural collapse. The above events were shown to be strongly dependent on the honeycomb cell size and affected by the local atomic bonding at the cell junction. By treating the 3D graphene honeycomb as a continuum cellular solid, and accounting for the structural heterogeneity and constraint at the junction, a set of analytical models were developed to accurately predict the threshold stresses corresponding to the onset of those deformation events. The present study elucidates key structure-property relationships of 3D graphene honeycombs under out-of-plane compression, and provides a comprehensive theoretical framework to predictively analyze their deformation responses, and more generally, offers critical new knowledge for the rational bottom-up design of 3D networks of two-dimensional nanomaterials.
International Nuclear Information System (INIS)
Bauer, David S G; Mavropoulos, Phivos; Bluegel, Stefan; Lounis, Samir
2011-01-01
We analyse the spontaneous magnetization reversal of supported monatomic chains of finite length due to thermal fluctuations via atomistic spin-dynamics simulations. Our approach is based on the integration of the Landau-Lifshitz equation of motion of a classical spin Hamiltonian in the presence of stochastic forces. The associated magnetization lifetime is found to obey an Arrhenius law with an activation barrier equal to the domain wall energy in the chain. For chains longer than one domain wall width, the reversal is initiated by nucleation of a reversed magnetization domain primarily at the chain edge followed by a subsequent propagation of the domain wall to the other edge in a random-walk fashion. This results in a linear dependence of the lifetime on the chain length, if the magnetization correlation length is not exceeded. We studied chains of uniaxial and triaxial anisotropy and found that a triaxial anisotropy leads to a reduction of the magnetization lifetime due to a higher reversal attempt rate, even though the activation barrier is not changed.
International Nuclear Information System (INIS)
Ito, Masahiro; Imai, Yasutomo; Uwaba, Tomoyuki; Ohshima, Hiroyuki
2004-03-01
The bundle-duct interaction may occur in sodium cooled wire-wrapped FBR fuel subassemblies in high burn-up conditions. JNC has been developing a bundle deformation analysis code BAMBOO (Behavior Analysis code for Mechanical interaction of fuel Bundle under On-power Operation), a thermal hydraulics analysis code ASFRE-IV (Analysis of Sodium Flow in Reactor Elements - ver. IV) and their coupling method as a simulation system for the evaluation on the integrity of deformed FBR fuel pin bundles. In this study, the simulation system was applied to a coupling analysis of deformation and thermal-hydraulics in the fuel pin-bundle under a steady-state condition just after startup for the purpose of the verification of the simulation system. The iterative calculations of deformation and thermal-hydraulics employed in the coupling analysis provided numerically unstable solutions. From the result, it was found that improvement of the coupling algorithm of BAMBOO and ASFRE-IV is necessary to reduce numerical fluctuations and to obtain better convergence by introducing such computational technique as the optimized under-relaxation method. (author)
... known cause. Causes can include: Left bundle branch block Heart attacks (myocardial infarction) Thickened, stiffened or weakened ... myocarditis) High blood pressure (hypertension) Right bundle branch block A heart abnormality that's present at birth (congenital) — ...
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)
Energy Technology Data Exchange (ETDEWEB)
Roentzsch, L.
2007-07-01
Single-crystalline nanostructures often exhibit gradients of surface (and/or interface) curvature that emerge from fabrication and growth processes or from thermal fluctuations. Thus, the system-inherent capillary force can initiate morphological transformations during further processing steps or during operation at elevated temperature. Therefore and because of the ongoing miniaturization of functional structures which causes a general rise in surface-to-volume ratios, solid-state capillary phenomena will become increasingly important: On the one hand diffusion-mediated capillary processes can be of practical use in view of non-conventional nanostructure fabrication methods based on self-organization mechanisms, on the other hand they can destroy the integrity of nanostructures which can go along with the failure of functionality. Additionally, capillarity-induced shape transformations are effected and can thereby be controlled by applied fields and forces (guided or driven evolution). With these prospects and challenges at hand, formation and shape transformation of single-crystalline nanostructures due to the system-inherent capillary force in combination with external fields or forces are investigated in the frame of this dissertation by means of atomistic computer simulations. For the exploration (search, description, and prediction) of reaction pathways of nanostructure shape transformations, kinetic Monte Carlo (KMC) simulations are the method of choice. Since the employed KMC code is founded on a cellular automaton principle, the spatio-temporal development of lattice-based N-particle systems (N up to several million) can be followed for time spans of several orders of magnitude, while considering local phenomena due to atomic-scale effects like diffusion, nucleation, dissociation, or ballistic displacements. In this work, the main emphasis is put on nanostructures which have a cylindrical geometry, for example, nanowires (NWs), nanorods, nanotubes etc
International Nuclear Information System (INIS)
Roentzsch, L.
2007-01-01
Single-crystalline nanostructures often exhibit gradients of surface (and/or interface) curvature that emerge from fabrication and growth processes or from thermal fluctuations. Thus, the system-inherent capillary force can initiate morphological transformations during further processing steps or during operation at elevated temperature. Therefore and because of the ongoing miniaturization of functional structures which causes a general rise in surface-to-volume ratios, solid-state capillary phenomena will become increasingly important: On the one hand diffusion-mediated capillary processes can be of practical use in view of non-conventional nanostructure fabrication methods based on self-organization mechanisms, on the other hand they can destroy the integrity of nanostructures which can go along with the failure of functionality. Additionally, capillarity-induced shape transformations are effected and can thereby be controlled by applied fields and forces (guided or driven evolution). With these prospects and challenges at hand, formation and shape transformation of single-crystalline nanostructures due to the system-inherent capillary force in combination with external fields or forces are investigated in the frame of this dissertation by means of atomistic computer simulations. For the exploration (search, description, and prediction) of reaction pathways of nanostructure shape transformations, kinetic Monte Carlo (KMC) simulations are the method of choice. Since the employed KMC code is founded on a cellular automaton principle, the spatio-temporal development of lattice-based N-particle systems (N up to several million) can be followed for time spans of several orders of magnitude, while considering local phenomena due to atomic-scale effects like diffusion, nucleation, dissociation, or ballistic displacements. In this work, the main emphasis is put on nanostructures which have a cylindrical geometry, for example, nanowires (NWs), nanorods, nanotubes etc
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.
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.
Control algorithm for multiscale flow simulations of water
DEFF Research Database (Denmark)
Kotsalis, E. M.; Walther, Jens Honore; Kaxiras, E.
2009-01-01
We present a multiscale algorithm to couple atomistic water models with continuum incompressible flow simulations via a Schwarz domain decomposition approach. The coupling introduces an inhomogeneity in the description of the atomistic domain and prevents the use of periodic boundary conditions...
Continuum simulations of water flow past fullerene molecules
DEFF Research Database (Denmark)
Popadic, A.; Praprotnik, M.; Koumoutsakos, P.
2015-01-01
We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently by continuum flow...
Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles
International Nuclear Information System (INIS)
Han, Sang Soo; Kang, Jeung Ku; Lee, Hyuck Mo; Duin, Adri C.T. van; Goddard, William A. III
2005-01-01
We have used molecular dynamics simulations to investigate interaction of H 2 molecules on the exterior surfaces of carbon nanotubes (CNTs): single and bundle types. At 80 K and 10 MPa, it is found that charge transfer occurs from a low curvature region to a high curvature region of the deformed CNT bundle, which develops charge polarization only on the deformed structure. The long-range electrostatic interactions of polarized charges on the deformed CNT bundle with hydrogen molecules are observed to induce a high local-ordering of H 2 gas that results in hydrogen liquefaction. Our predicted heat of hydrogen liquefaction on the CNT bundle is 97.6 kcal kg -1 . On the other hand, hydrogen liquefaction is not observed in the CNT of a single type. This is because charge polarization is not developed on the single CNT as it is symmetrically deformed under the same pressure. Consequently, the hydrogen storage capacity on the CNT bundle is much higher due to liquefaction than that on the single CNT. Additionally, our results indicate that it would also be possible to liquefy H 2 gas on a more strongly polarized CNT bundle at temperatures higher than 80 K
International Nuclear Information System (INIS)
Kaczmarek, J.
2002-01-01
Elementary processes responsible for phenomena in material are frequently related to scale close to atomic one. Therefore atomistic simulations are important for material sciences. On the other hand continuum mechanics is widely applied in mechanics of materials. It seems inevitable that both methods will gradually integrate. A multiscale method of integration of these approaches called collection of dynamical systems with dimensional reduction is introduced in this work. The dimensional reduction procedure realizes transition between various scale models from an elementary dynamical system (EDS) to a reduced dynamical system (RDS). Mappings which transform variables and forces, skeletal dynamical system (SDS) and a set of approximation and identification methods are main components of this procedure. The skeletal dynamical system is a set of dynamical systems parameterized by some constants and has variables related to the dimensionally reduced model. These constants are identified with the aid of solutions of the elementary dynamical system. As a result we obtain a dimensionally reduced dynamical system which describes phenomena in an averaged way in comparison with the EDS. Concept of integration of atomistic simulations with continuum mechanics consists in using a dynamical system describing evolution of atoms as an elementary dynamical system. Then, we introduce a continuum skeletal dynamical system within the dimensional reduction procedure. In order to construct such a system we have to modify a continuum mechanics formulation to some degree. Namely, we formalize scale of averaging for continuum theory and as a result we consider continuum with finite-dimensional fields only. Then, realization of dimensional reduction is possible. A numerical example of realization of the dimensional reduction procedure is shown. We consider a one dimensional chain of atoms interacting by Lennard-Jones potential. Evolution of this system is described by an elementary
International Nuclear Information System (INIS)
Marcel, T.
2011-01-01
The prediction of fluid-elastic instabilities that develop in a tube bundle is of major importance for the design of modern heat exchangers in nuclear reactors, to prevent accidents associated with such instabilities. The fluid-elastic instabilities, or flutter, cause material fatigue, shocks between beams and damage to the solid walls. These issues are very complex for scientific applications involving the nuclear industry. This work is a collaboration between EDF, CEA and IMFT. It aims to improve the numerical simulation of the fluid-structure interaction in the tube bundle, in particular in the range of critical parameters contribute to the onset of damping negative system and the fluid-elastic instability. (author) [fr
International Nuclear Information System (INIS)
Ridluan, Artit; Tokuhiro, Akira
2008-01-01
In Part II, we described the unsteady flow simulation and proposed a modification of a traditional turbulence flow model. Computational fluid dynamics (CFD) simulations of an isothermal, fully periodic flow across a tube bundle using unsteady Reynolds averaged Navier-Stokes (URANS) equations, with turbulence models such as the Reynolds stress model (RSM) were investigated at a Reynolds number of 1.8x10 4 , based on the tube diameter and inlet velocity. As noted in Part I, CFD simulation and experimental results were compared at five positions along (x,y) coordinates. The steady RANS simulation showed that four diverse turbulence models were efficient for predicting the Reynolds stresses, and generally, SRANS results were marginal to poor, using a consistent evaluation terminology. In the URANS simulation, we modeled the turbulent flow field in a manner similar to the approach used for large eddy simulation (LES). The time-dependent URANS results showed that the simulation reproduces the dynamic stability as characterized by transverse oscillatory flow structures in the near-wake region. In particular, the inclusion of terms accounting for the time scales associated with the production range and dissipation rate of turbulence generates unsteady statistics of the mean and fluctuation flow. In spite of this, the model implemented produces better agreement with a benchmark data set and is thus recommended. (author)
Safety assessment for the CANFLEX-NU fuel bundles with respect to the 37-element fuel bundles
Energy Technology Data Exchange (ETDEWEB)
Suk, H. C.; Lim, H. S. [Korea Atomic Energy Research Institute, Taejon (Korea)
1999-11-01
The KAERI and AECL have jointly developed an advanced CANDU fuel, called CANFLEX-NU fuel bundle. CANFLEX 43-element bundle has some improved features of increased operating margin and enhanced safety compared to the existing 37-element bundle. Since CANFLEX fuel bundle is designed to be compatible with the CANDU-6 reactor design, the behaviour in the thermalhydraulic system will be nearly identical with 37-element bundle. But due to different element design and linear element power distribution between the two bundles, it is expected that CANFLEX fuel behaviour would be different from the behaviour of the 37-element fuel. Therefore, safety assessments on the design basis accidents which result if fuel failures are performed. For all accidents selected, it is observed that the loading of CANFLEX bundle in an existing CANDU-6 reactor would not worsen the reactor safety. It is also predicted that fission product release for CANFLEX fuel bundle generally is lower than that for 37-element bundle. 3 refs., 2 figs., 2 tabs. (Author)
Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.
2018-07-01
Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations.
International Nuclear Information System (INIS)
Chen, S.R.; Lin, W.C.; Ferng, Y.M.; Chieng, C.C.; Pei, B.S.
2014-01-01
Highlights: • A 3-D CFD is adopted to simulate transient behaviors in an SFP under the accident. • This model realistically simulates a 17 × 17 bundle, rid of porous media approach. • The loss of external cooling system accident for an SFP is assumed in this paper. • Thermal–hydraulic characteristics in a bundle are strongly influenced by grids. • The results confirm temperature rising rate used in Maanshan NPP is conservative. - Abstract: This paper develops a three-dimensional (3-D) transient computational fluid dynamics (CFD) model to simulate the thermal–hydraulic characteristics in a fuel bundle located in a spent fuel pool (SFP) under the loss of external cooling system accident. The SFP located in the Maanshan nuclear power plant (NPP) is selected herein. Without adopting the porous media approach usually used in the previous CFD works, this model uses a real-geometry simulation of a 17 × 17 fuel bundle, which can obtain the localized distributions of the flow and heat transfer during the accident. These distribution characteristics include several peaks in the axial distributions of flow, pressure, temperature, and Nusselt number (Nu) near the support grids, the non-uniform distribution of secondary flow, and the non-uniform temperature distribution due to flow mixing between rods, etc. According to the conditions adopted in the Procedure 597.1 (MNPP Plant Procedure 597.1, 2010) for the management of the loss-of-cooling event of the spent fuel pool in the Maanshan NPP, the temperature rising rate predicted by the present model can be equivalent to 1.26 K/h, which is the same order as that of 3.5 K/h in the this procedure. This result also confirms that the temperature rising rate used in the Procedure 597.1 for the Maanshan NPP is conservative. In addition, after the loss of external cooling system, there are about 44 h for the operator to repair the malfunctioning system or provide the alternative water source for the pool inventory to
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
Atomistic approach to predict the glass-forming ability in Zr–Cu–Al ternary metallic glasses
Energy Technology Data Exchange (ETDEWEB)
Yu, C.Y. [Center for Advanced Structural Materials, Department of Mechanical and Biomedical Engineering, College of Science and Engineering, City University of Hong Kong, Kowloon, Hong Kong (China); Liu, X.J. [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China); Zheng, G.P. [Department of Mechanical Engineering, The Hong Kong Polytechnic University, Kowloon, Hong Kong (China); Niu, X.R. [Center for Advanced Structural Materials, Department of Mechanical and Biomedical Engineering, College of Science and Engineering, City University of Hong Kong, Kowloon, Hong Kong (China); Liu, C.T., E-mail: chainliu@cityu.edu.hk [Center for Advanced Structural Materials, Department of Mechanical and Biomedical Engineering, College of Science and Engineering, City University of Hong Kong, Kowloon, Hong Kong (China)
2015-04-05
Highlights: • An atomistic approach has been developed to predict the glass forming ability (GFA) in Zr–Cu–Al ternary alloy system. • Both of the thermodynamic and structure-dependent kinetic effects to glass formation have been taken into account. • The first-principles calculation and molecular dynamics simulation have been performed. • The approach predicts the best glass former in the model Zr–Cu–Al alloy system. • The predicted GFA is consistent with various experimental results. - Abstract: Prediction of composition-dependent glass-forming ability (GFA) remains to be a key scientific challenge in the metallic-glass community, especially in multi-component alloy systems. In the present study, we apply an atomistic approach to predict the trend of GFA effectively in the Zr–Cu–Al ternary alloy system from alloy compositions alone. This approach is derived from the first-principles calculations based on the density-functional theory and molecular dynamic (MD) simulations. By considering of both the thermodynamic and atomic-structure induced kinetic effects, the predicted GFA trend from this approach shows an excellent agreement with experimental data available in this alloy system, manifesting its capability of seeking metallic glasses with superior GFA in ternary alloy systems.
Constructing co-Higgs bundles on CP^2
Rayan, Steven
2013-01-01
On a complex manifold, a co-Higgs bundle is a holomorphic vector bundle with an endomorphism twisted by the tangent bundle. The notion of generalized holomorphic bundle in Hitchin's generalized geometry coincides with that of co-Higgs bundle when the generalized complex manifold is ordinary complex. Schwarzenberger's rank-2 vector bundle on the projective plane, constructed from a line bundle on the double cover CP^1 \\times CP^1 \\to CP^2, is naturally a co-Higgs bundle, with the twisted endom...
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)
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.
CFD in supercritical water-cooled nuclear reactor (SCWR) with horizontal tube bundles
International Nuclear Information System (INIS)
Shang, Zhi; Lo, Simon
2009-01-01
The commercial CFD code STAR-CD 4.02 is used as a numerical simulation tool for flows in the supercritical water-cooled nuclear reactor (SCWR). The basic heat transfer element in the reactor core can be considered as round tubes and tube bundles. Reactors with vertical or horizontal flow in the core can be found. In vertically oriented core, symmetric characters of flow and heat transfer can be found and two-dimensional analyses are often performed. However, in horizontally oriented core the flow and heat transfer are fully three-dimensional due to the buoyancy effect. In this paper, horizontal tubes and tube bundles at SCWR conditions are studied. Special STAR-CD subroutines were developed by the authors to correctly represent the dramatic change in physical properties of the supercritical water with temperature. From the study of single round tubes, the Speziale quadratic non-linear high-Re k-ε turbulence model with the two-layer model for near wall treatment is found to produce the best results in comparison with experimental data. In tube bundle simulations, it is found that the temperature is higher in the top half of the bundle and the highest tube wall temperature is located at the outside tubes where the flow rate is the lowest. The secondary flows across the bundle are highly complex. Their main effect is to even out the temperature over the area within each individual recirculating region. Similar analysis could be useful in design and safety studies to obtain optimum fuel rod arrangement in a SCWR. (author)
CFD in supercritical water-cooled nuclear reactor (SCWR) with horizontal tube bundles
Energy Technology Data Exchange (ETDEWEB)
Zhi Shang, E-mail: zhi.shang@stfc.ac.uk [Science and Technology Facilities Council, Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Lo, Simon, E-mail: simon.lo@uk.cd-adapco.com [CD-adapco, Trident House, Basil Hill Road, Didcot OX11 7HJ (United Kingdom)
2011-11-15
The commercial CFD code STAR-CD 4.02 is used as a numerical simulation tool for flows in the supercritical water-cooled nuclear reactor (SCWR). The basic heat transfer element in the reactor core can be considered as round tubes and tube bundles. Reactors with vertical or horizontal flow in the core can be found. In a vertically oriented core, symmetric characters of flow and heat transfer can be found and two-dimensional analyses are often performed. However, in a horizontally oriented core the flow and heat transfer are fully three-dimensional due to the buoyancy effect. In this paper, horizontal tubes and tube bundles at SCWR conditions are studied. Special STAR-CD subroutines were developed by the authors to correctly represent the dramatic change in physical properties of the supercritical water with temperature. From the study of single round tubes, the Speziale quadratic non-linear high-Re k-{epsilon} turbulence model with the two-layer model for near wall treatment is found to produce the best results in comparison with experimental data. In tube bundle simulations, it is found that the temperature is higher in the top half of the bundle and the highest tube wall temperature is located at the outside tubes where the flow rate is the lowest. The secondary flows across the bundle are highly complex. Their main effect is to even out the temperature over the area within each individual recirculation region. Similar analysis could be useful in design and safety studies to obtain optimum fuel rod arrangement in a SCWR.
Multiscale Simulations Using Particles
DEFF Research Database (Denmark)
Walther, Jens Honore
vortex methods for problems in continuum fluid dynamics, dissipative particle dynamics for flow at the meso scale, and atomistic molecular dynamics simulations of nanofluidic systems. We employ multiscale techniques to breach the atomistic and continuum scales to study fundamental problems in fluid...... dynamics. Recent work on the thermophoretic motion of water nanodroplets confined inside carbon nanotubes, and multiscale techniques for polar liquids will be discussed in detail at the symposium....
Mirrored continuum and molecular scale simulations of the ignition of gamma phase RDX
Stewart, D. Scott; Chaudhuri, Santanu; Joshi, Kaushik; Lee, Kibaek
2017-01-01
We describe the ignition of an explosive crystal of gamma-phase RDX due to a thermal hot spot with reactive molecular dynamics (RMD), with first-principles trained, reactive force field based molecular potentials that represents an extremely complex reaction network. The RMD simulation is analyzed by sorting molecular product fragments into high and low molecular weight groups, to represent identifiable components that can be interpreted by a continuum model. A continuum model based on a Gibbs formulation has a single temperature and stress state for the mixture. The continuum simulation that mirrors the atomistic simulation allows us to study the atomistic simulation in the familiar physical chemistry framework and provides an essential, continuum/atomistic link.
Velocity distribution measurement in wire-spaced fuel pin bundle
International Nuclear Information System (INIS)
Mizuta, Hiroshi; Ohtake, Toshihide; Uruwashi, Shinichi; Takahashi, Keiichi
1974-01-01
Flow distribution measurement was made in the subchannels of a pin bundle in air flow. The present paper is interim because the target of this work is the decision of temperature of the pin surface in contact with wire spacers. The wire-spaced fuel pin bundle used for the experiment consists of 37 simulated fuel pins of stainless steel tubes, 3000 mm in length and 31.6 mm in diameter, which are wound spirally with 6 mm stainless steel wire. The bundle is wrapped with a hexagonal tube, 3500 mm in length and 293 mm in flat-to-flat distance. The bundle is fixed with knock-bar at the entrance of air flow in the hexagonal tube. The pitch of pins in the bundle is 37.6 mm (P/D=1.19) and the wrapping pitch of wire is 1100 mm (H/D=34.8). A pair of arrow-type 5-hole Pitot tubes are used to measure the flow velocity and the direction of air flow in the pin bundle. The measurement of flow distribution was made with the conditions of air flow rate of 0.33 m 3 /sec, air temperature of 45 0 C, and average Reynolds number of 15100 (average air velocity of 20.6 m/sec.). It was found that circular flow existed in the down stream of wire spacers, that axial flow velocity was slower in the subchannels, which contained wire spacers, than in those not affected by the wire, and that the flow angle to the axial velocity at the boundary of subchannels was two thirds smaller than wire wrapping angle. (Tai, I.)
Heat transfer on HLM cooled wire-spaced fuel pin bundle simulator in the NACIE-UP facility
Energy Technology Data Exchange (ETDEWEB)
Di Piazza, Ivan, E-mail: ivan.dipiazza@enea.it [Italian National Agency for New Technologies, Energy and Sustainable Economic Development, C.R. ENEA Brasimone, Camugnano (Italy); Angelucci, Morena; Marinari, Ranieri [University of Pisa, Dipartimento di Ingegneria Civile e Industriale, Pisa (Italy); Tarantino, Mariano [Italian National Agency for New Technologies, Energy and Sustainable Economic Development, C.R. ENEA Brasimone, Camugnano (Italy); Forgione, Nicola [University of Pisa, Dipartimento di Ingegneria Civile e Industriale, Pisa (Italy)
2016-04-15
Highlights: • Experiments with a wire-wrapped 19-pin fuel bundle cooled by LBE. • Wall and bulk temperature measurements at three axial positions. • Heat transfer and error analysis in the range of low mass flow rates and Péclet number. • Comparison of local and section-averaged Nusselt number with correlations. - Abstract: The NACIE-UP experimental facility at the ENEA Brasimone Research Centre (Italy) allowed to evaluate the heat transfer coefficient of a wire-spaced fuel bundle cooled by lead-bismuth eutectic (LBE). Lead or lead-bismuth eutectic are very attractive as coolants for the GEN-IV fast reactors due to the good thermo-physical properties and the capability to fulfil the GEN-IV goals. Nevertheless, few experimental data on heat transfer with heavy liquid metals (HLM) are available in literature. Furthermore, just a few data can be identified on the specific topic of wire-spaced fuel bundle cooled by HLM. Additional analysis on thermo-fluid dynamic behaviour of the HLM inside the subchannels of a rod bundle is necessary to support the design and safety assessment of GEN. IV/ADS reactors. In this context, a wire-spaced 19-pin fuel bundle was installed inside the NACIE-UP facility. The pin bundle is equipped with 67 thermocouples to monitor temperatures and analyse the heat transfer behaviour in different sub-channels and axial positions. The experimental campaign was part of the SEARCH FP7 EU project to support the development of the MYRRHA irradiation facility (SCK-CEN). Natural and mixed circulation flow regimes were investigated, with subchannel Reynolds number in the range Re = 1000–10,000 and heat flux in the range q″ = 50–500 kW/m{sup 2}. Local Nusselt numbers were calculated for five sub-channels in different ranks at three axial positions. Section-averaged Nusselt number was also defined and calculated. Local Nusselt data showed good consistency with some of the correlation existing in literature for heat transfer in liquid metals
Heat transfer on HLM cooled wire-spaced fuel pin bundle simulator in the NACIE-UP facility
International Nuclear Information System (INIS)
Di Piazza, Ivan; Angelucci, Morena; Marinari, Ranieri; Tarantino, Mariano; Forgione, Nicola
2016-01-01
Highlights: • Experiments with a wire-wrapped 19-pin fuel bundle cooled by LBE. • Wall and bulk temperature measurements at three axial positions. • Heat transfer and error analysis in the range of low mass flow rates and Péclet number. • Comparison of local and section-averaged Nusselt number with correlations. - Abstract: The NACIE-UP experimental facility at the ENEA Brasimone Research Centre (Italy) allowed to evaluate the heat transfer coefficient of a wire-spaced fuel bundle cooled by lead-bismuth eutectic (LBE). Lead or lead-bismuth eutectic are very attractive as coolants for the GEN-IV fast reactors due to the good thermo-physical properties and the capability to fulfil the GEN-IV goals. Nevertheless, few experimental data on heat transfer with heavy liquid metals (HLM) are available in literature. Furthermore, just a few data can be identified on the specific topic of wire-spaced fuel bundle cooled by HLM. Additional analysis on thermo-fluid dynamic behaviour of the HLM inside the subchannels of a rod bundle is necessary to support the design and safety assessment of GEN. IV/ADS reactors. In this context, a wire-spaced 19-pin fuel bundle was installed inside the NACIE-UP facility. The pin bundle is equipped with 67 thermocouples to monitor temperatures and analyse the heat transfer behaviour in different sub-channels and axial positions. The experimental campaign was part of the SEARCH FP7 EU project to support the development of the MYRRHA irradiation facility (SCK-CEN). Natural and mixed circulation flow regimes were investigated, with subchannel Reynolds number in the range Re = 1000–10,000 and heat flux in the range q″ = 50–500 kW/m"2. Local Nusselt numbers were calculated for five sub-channels in different ranks at three axial positions. Section-averaged Nusselt number was also defined and calculated. Local Nusselt data showed good consistency with some of the correlation existing in literature for heat transfer in liquid metals for
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
Modeling of fuel bundle vibration and the associated fretting wear in a CANDU fuel channel
International Nuclear Information System (INIS)
Mohany, A.; Hassan, M.
2011-01-01
In this paper a numerical model is developed to predict the vibration response of a CANDU® fuel bundle and the associated fretting wear in the surrounding pressure tube. One excitation mechanism is considered in this model; turbulence-induced excitation caused by coolant flow inside the fuel channel. The numerical model can be easily adapted to include the effects of seismic events, fuel bundle impact during refuelling and start-up of the reactor, and the acoustic pressure pulsations caused by the primary heat transport (PHT) pumps. The simulation is performed for a typical CANDU fuel bundle with 37 fuel elements. The clearances between the buttons of the inner fuel elements, and between the bearing pads of the outer fuel elements and the pressure tube were measured from an actual fuel bundle. Some variability among the measured clearance values was observed. Therefore, probability density functions of the measured clearance values were established and the simulation was performed for the probabilistic distribution of the clearance values. The contact between the fuel bundle and the pressure tube is modeled using pseudo-force contact method. The proposed modelling technique can be used in future CANDU reactors to avoid fuel and pressure tube fretting damage due to the aforementioned excitation mechanisms. (author)
Atomistic minimal model for estimating profile of electrodeposited nanopatterns
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.
Polycation induced actin bundles
Muhlrad, Andras; Grintsevich, Elena E.; Reisler, Emil
2011-01-01
Three polycations, polylysine, the polyamine spermine and the polycationic protein lysozyme were used to study the formation, structure, ionic strength sensitivity and dissociation of polycation-induced actin bundles. Bundles form fast, simultaneously with the polymerization of MgATP-G-actins, upon addition of polycations to solutions of actins at low ionic strength conditions. This indicates that nuclei and/or nascent filaments bundle due to attractive, electrostatic effect of polycations an...
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.
ASSERT and COBRA predictions of flow distribution in vertical bundles
International Nuclear Information System (INIS)
Tahir, A.; Carver, M.B.
1983-01-01
COBRA and ASSERT are subchannel codes which compute flow and enthalpy distributions in rod bundles. COBRA is a well known code, ASSERT is under development at CRNL. This paper gives a comparison of the two codes with boiling experiments in vertical seven rod bundles. ASSERT predictions of the void distribution are shown to be in good agreement with reported experimental results, while COBRA predictions are unsatisfactory. The mixing models in both COBRA and ASSERT are briefly discussed. The reasons for the failure of COBRA-IV and the success of ASSERT in simulating the experiments are highlighted
AgInCd control rod failure in the QUENCH-13 bundle test
International Nuclear Information System (INIS)
Sepold, L.; Lind, T.; Csordas, A. Pinter; Stegmaier, U.; Steinbrueck, M.; Stuckert, J.
2009-01-01
The QUENCH off-pile experiments performed at the Karlsruhe Research Center are to investigate the high-temperature behavior of Light Water Reactor (LWR) core materials under transient conditions and in particular the hydrogen source term resulting from the water injection into an uncovered LWR core. The typical LWR-type QUENCH test bundle, which is electrically heated, consists of 21 fuel rod simulators with a total length of approximately 2.5 m. The Zircaloy-4 rod claddings and the grid spacers are identical to those used in Pressurized Water Reactors (PWR) whereas the fuel is represented by ZrO 2 pellets. In the QUENCH-13 experiment the single unheated fuel rod simulator in the center of the test bundle was replaced by a PWR-type control rod. The QUENCH-13 experiment consisting of pre-oxidation, transient, and quench water injection at the bottom of the test section investigated the effect of an AgInCd/stainless steel/Zircaloy-4 control rod assembly on early-phase bundle degradation and on reflood behavior. Furthermore, in the frame of the EU 6th Framework Network of Excellence SARNET, release and transport of aerosols of a failed absorber rod were to be studied in QUENCH-13, which was accomplished with help of aerosol measurements performed by PSI-Switzerland and AEKI-Hungary. Control rod failure was initiated by eutectic interaction of steel cladding and Zircaloy-4 guide tube and was indicated at about 1415 K by axial peak absorber and bundle temperature responses and additionally by the on-line aerosol monitoring system. Significant releases of aerosols and melt relocation from the control rod were observed at an axial peak bundle temperature of 1650 K. At a maximum bundle temperature of 1820 K reflood from the bottom was initiated with cold water at a flooding rate of 52 g/s. There was no noticeable temperature escalation during quenching. This corresponds to the small amount of about 1 g in hydrogen production during the quench phase (compared to 42 g of H 2
Bundling the death and dying learning experience for prelicensure nursing students.
Carman, Margaret J
2014-01-01
One of the greatest challenges in nursing education lies in linking classroom content to the clinical environment. Simulation is now an established method for allowing students to practice the skills and techniques discussed in didactic nursing education and to allow this to occur in a safe, controlled environment before moving into the real world of clinical practice. Multidimensional learning bundles, such as the End-of-Life Nursing Education Consortium curriculum, provide an opportunity to link theoretical content with practice, yet time constraints may limit implementation of the full curriculum. A compacted learning bundle with a didactic component, unfolding case study, and video-recorded family conference to prepare students for a simulation on care of the dying patient is being used in 1 accelerated bachelor of science in nursing program to address students' learning needs.
Real-time wavelet-based inline banknote-in-bundle counting for cut-and-bundle machines
Petker, Denis; Lohweg, Volker; Gillich, Eugen; Türke, Thomas; Willeke, Harald; Lochmüller, Jens; Schaede, Johannes
2011-03-01
Automatic banknote sheet cut-and-bundle machines are widely used within the scope of banknote production. Beside the cutting-and-bundling, which is a mature technology, image-processing-based quality inspection for this type of machine is attractive. We present in this work a new real-time Touchless Counting and perspective cutting blade quality insurance system, based on a Color-CCD-Camera and a dual-core Computer, for cut-and-bundle applications in banknote production. The system, which applies Wavelet-based multi-scale filtering is able to count banknotes inside a 100-bundle within 200-300 ms depending on the window size.
Turbulent interchange in simulated rod bundle geometries for Genetron-12 flows
International Nuclear Information System (INIS)
Petrunik, K.
1973-01-01
Turbulent interchange data between subchannel arrays simulating an infinite triangular array in a rod bundle fuel cluster were obtained for two-phase Genetron-12 (dichlorodifluoromethane), single phase subcooled Genetron-12 and single phase water flows at gap spacings of 0.025, 0.052 and 0.100 inches. Single phase turbulent interchange rates were relatively independent of the pitch to diameter ratio for the larger two gaps studied but increased for the smallest gap spacing. Two-phase Genetron-12 interchange data were obtained under conditions of unequal qualities and mass fluxes and essentially zero radial pressure gradient along the interconnection region between subchannels. Vapour transport occurred primarily by a diffusional type mechanism and was qualitatively similar to single phase behaviour. For annular flow conditions liquid interchange occurred through a dual mechanism via the film flow and entrained droplets. Vapour interchange was significantly suppressed at the smallest gap spacing due to the presence of the liquid film. Liquid interchange under two-phase conditions increased with gap spacing from 0.025 to 0.052 inches and levelled off slightly at 0.100 inches. Data obtained with heat addition in one test channel indicated negligible effects on the vapour transfer rates but a slight reduction in the magnitude of liquid interchange. (O.T.)
Directory of Open Access Journals (Sweden)
Masataka Deie
2015-01-01
Full Text Available Background. Posterior cruciate ligament (PCL injuries are not rare in acute knee injuries, and several recent anatomical studies of the PCL and reconstructive surgical techniques have generated improved patient results. Now, we have evaluated PCL reconstructions performed by either the single-bundle or double-bundle technique in a patient group followed up retrospectively for more than 10 years. Methods. PCL reconstructions were conducted using the single-bundle (27 cases or double-bundle (13 cases method from 1999 to 2002. The mean age at surgery was 34 years in the single-bundle group and 32 years in the double-bundle group. The mean follow-up period was 12.5 years. Patients were evaluated by Lysholm scoring, the gravity sag view, and knee arthrometry. Results. The Lysholm score after surgery was 89.1±5.6 points for the single-bundle group and 91.9±4.5 points for the double-bundle group. There was no significant difference between the methods in the side-to-side differences by gravity sag view or knee arthrometer evaluation, although several cases in both groups showed a side-to-side difference exceeding 5 mm by the latter evaluation method. Conclusions. We found no significant difference between single- and double-bundle PCL reconstructions during more than 10 years of follow-up.
Rayan, Steven
2010-01-01
Co-Higgs bundles are Higgs bundles in the sense of Simpson, but with Higgs fields that take values in the tangent bundle instead of the cotangent bundle. Given a vector bundle on P^1, we find necessary and sufficient conditions on its Grothendieck splitting for it to admit a stable Higgs field. We characterize the rank-2, odd-degree moduli space as a universal elliptic curve with a globally-defined equation. For ranks r=2,3,4, we explicitly verify the conjectural Betti numbers emerging from t...
Impact of bundle deformation on CHF: ASSERT-PV assessment of extended burnup Bruce B bundle G85159W
International Nuclear Information System (INIS)
Rao, Y.F.; Manzer, A.M.
2005-01-01
This paper presents a subchannel thermalhydraulic analysis of the effect on critical heat flux (CHF) of bundle deformation such as element bow and diametral creep. The bundle geometry is based on the post-irradiation examination (PIE) data of a single bundle from the Bruce B Nuclear Generating Station, Bruce B bundle G85159W, which was irradiated for more than two years in the core during reactor commissioning. The subchannel code ASSERT-PV IST is used to assess changes in CHF and dryout power due to bundle deformation, compared to the reference, undeformed bundle. (author)
Fluid structure interaction in tube bundles
International Nuclear Information System (INIS)
Brochard, D.; Jedrzejewski, F.; Gibert, R.J.
1995-01-01
A lot of industrial components contain tube bundles immersed in a fluid. The mechanical analysis of such systems requires the study of the fluid structure interaction in the tube bundle. Simplified methods, based on homogenization methods, have been developed to analyse such phenomenon and have been validated through experimental results. Generally, these methods consider only the fluid motion in a plan normal to the bundle axis. This paper will analyse, in a first part, the fluid structure interaction in a tube bundle through a 2D finite element model representing the bundle cross section. The influence of various parameters like the bundle size, and the bundle confinement will be studied. These results will be then compared with results from homogenization methods. Finally, the influence of the 3D fluid motion will be investigated, in using simplified methods. (authors). 11 refs., 12 figs., 2 tabs
Heat transfer coefficient testing in nuclear fuel rod bundles with mixing vane grids
International Nuclear Information System (INIS)
Conner, Michael E.; Smith, L. David III; Holloway, Mary V.; Beasley, Donald E.
2005-01-01
An air heat transfer test facility was developed to test the heat transfer downstream of support grids in simulated PWR nuclear fuel rod bundles. The goal of this testing is to study the single-phase heat transfer coefficients downstream of grids with mixing vanes in a square-pitch rod bundle. The technique developed utilizes fully-heated grid spans and a specially designed thermocouple holder that can be moved axially down the rod bundle and aximuthally within a test rod. From this testing, the axial and aximuthally varying heat transfer coefficient can be determined. Different grid designs are tested and compared to determine the heat transfer enhancement associated with key grid features such as mixing vanes. (author)
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
Verification and validation of a numeric procedure for flow simulation of a 2x2 PWR rod bundle
International Nuclear Information System (INIS)
Santos, Andre A.C.; Barros Filho, Jose Afonso; Navarro, Moyses A.
2011-01-01
Before Computational Fluid Dynamics (CFD) can be considered as a reliable tool for the analysis of flow through rod bundles there is a need to establish the credibility of the numerical results. Procedures must be defined to evaluate the error and uncertainty due to aspects such as mesh refinement, turbulence model, wall treatment and appropriate definition of boundary conditions. These procedures are referred to as Verification and Validation (V and V) processes. In 2009 a standard was published by the American Society of Mechanical Engineers (ASME) establishing detailed procedures for V and V of CFD simulations. This paper presents a V and V evaluation of a numerical methodology applied to the simulation of a PWR rod bundle segment with a split vane spacer grid based on ASMEs standard. In this study six progressively refined meshes were generated to evaluate the numerical uncertainty through the verification procedure. Experimental and analytical results available in the literature were used in this study for validation purpose. The results show that the ASME verification procedure can give highly variable predictions of uncertainty depending on the mesh triplet used for the evaluation. However, the procedure can give good insight towards optimization of the mesh size and overall result quality. Although the experimental results used for the validation were not ideal, through the validation procedure the deficiencies and strengths of the presented modeling could be detected and reasonably evaluated. Even though it is difficult to obtain reliable estimates of the uncertainty of flow quantities in the turbulent flow, this study shows that the V and V process is a necessary step in a CFD analysis of a spacer grid design. (author)
Entropy for frame bundle systems and Grassmann bundle systems induced by a diffeomorphism
Institute of Scientific and Technical Information of China (English)
SUN; Weniang(孙文祥)
2002-01-01
ALiao hyperbolic diffeomorphism has equal measure entropy and topological entropy to that ofits induced systems on frame bundles and Grassmann bundles. This solves a problem Liao posed in 1996 forLiao hyperbolic diffeomorphisms.
International Nuclear Information System (INIS)
Pauna, E.; Olteanu, G.; Catana, A.
2013-01-01
In this paper, a Computation Fluid Dynamics (CFD) simulation was performed in order to find the flow conditions in the CANDU Channel for the standard (37 elements) and the new designed bundle (43 elements) using the CFD Code S aturne software. Due to the fact that the code is a single-phase one it was considered an inlet temperature of 250 O C, a flow rate of 24.17 kg/s, an outlet pressure of 10.3 MPa and a linear power of 800 kW/m. The flow conditions were achieved by using a CFD typical chain of steps which was performed starting from preprocessing (geometry, mesh and boundary conditions), through solver and post-processing. Open Source platform (Salome-Meca geometry and mesh modules, the Code S aturne solver, Paraview and Visit for post-processing) were used as computational tool kit and an unsteady state was considered. Some simplifications were considered: the tube creep was not taken into account and all the bundles were considered aligned. The three dimensional thermal-hydraulic distributions of the temperature, pressure and velocity parameters offered information for the geometry comparison and the results were in agreement with some experimental data. CFD analysis results provided valuable data regarding the thermal-hydraulic operating conditions inside the CANDU reactor channel. (authors)
Signal detection by active, noisy hair bundles
O'Maoiléidigh, Dáibhid; Salvi, Joshua D.; Hudspeth, A. J.
2018-05-01
Vertebrate ears employ hair bundles to transduce mechanical movements into electrical signals, but their performance is limited by noise. Hair bundles are substantially more sensitive to periodic stimulation when they are mechanically active, however, than when they are passive. We developed a model of active hair-bundle mechanics that predicts the conditions under which a bundle is most sensitive to periodic stimulation. The model relies only on the existence of mechanotransduction channels and an active adaptation mechanism that recloses the channels. For a frequency-detuned stimulus, a noisy hair bundle's phase-locked response and degree of entrainment as well as its detection bandwidth are maximized when the bundle exhibits low-amplitude spontaneous oscillations. The phase-locked response and entrainment of a bundle are predicted to peak as functions of the noise level. We confirmed several of these predictions experimentally by periodically forcing hair bundles held near the onset of self-oscillation. A hair bundle's active process amplifies the stimulus preferentially over the noise, allowing the bundle to detect periodic forces less than 1 pN in amplitude. Moreover, the addition of noise can improve a bundle's ability to detect the stimulus. Although, mechanical activity has not yet been observed in mammalian hair bundles, a related model predicts that active but quiescent bundles can oscillate spontaneously when they are loaded by a sufficiently massive object such as the tectorial membrane. Overall, this work indicates that auditory systems rely on active elements, composed of hair cells and their mechanical environment, that operate on the brink of self-oscillation.
International Nuclear Information System (INIS)
Schwalm, D.
1975-09-01
A concept is described how to use temperature noise for the detection and identification of a simulated malfunction (e.g. a blockage) in a heated linear bundle in the preboiling state. At first, methods are proposed how to find an optimal detector position down stream from the bundle exit in such a way that the detector sees the total bundle cross section. In addition some methods are proposed for the identification of the malfunction by making use of random data analysis
International Nuclear Information System (INIS)
Rao, S.I.; Dimiduk, D.M.; El-Awady, J.A.; Parthasarathy, T.A.; Uchic, M.D.; Woodward, C.
2010-01-01
We extend our recent simulation studies where a screw dislocation in face-centered cubic (fcc) Ni was found to spontaneously attain a low energy partially cross-slipped configuration upon intersecting a forest dislocation. Using atomistic (molecular statics) simulations with embedded atom potentials, we evaluated the activation barrier for a dislocation to transform from fully residing on the glide plane to fully residing on a cross-slip plane intersecting a forest dislocation in both Ni and Cu. The activation energies were obtained by determining equilibrium configurations (energies) when variable pure tensile or compressive stresses were applied along the [1 1 1] direction on the partially cross-slipped state. We show that the activation energy is a factor of 2-5 lower than that for cross-slip in isolation via the Escaig process. The cross-slip activation energies obtained at the intersection in Cu were in reasonable accord with the experimentally determined cross-slip activation energy for Cu. Further, the activation barrier for cross-slip at these intersections was shown to be linearly proportional to (d/b)[ln(√(3)d/b)] 1/2 , as in the Escaig process, where d is the Shockley partial dislocation spacing and b is the Burgers vector of the screw dislocation. These results suggest that cross-slip should be preferentially observed at selected screw dislocation intersections in fcc materials.
International Nuclear Information System (INIS)
Völker, Benjamin; Landis, Chad M; Kamlah, Marc
2012-01-01
Within a knowledge-based multiscale simulation approach for ferroelectric materials, the atomic level can be linked to the mesoscale by transferring results from first-principles calculations into a phase-field model. A recently presented routine (Völker et al 2011 Contin. Mech. Thermodyn. 23 435–51) for adjusting the Helmholtz free energy coefficients to intrinsic and extrinsic ferroelectric material properties obtained by DFT calculations and atomistic simulations was subject to certain limitations: caused by too small available degrees of freedom, an independent adjustment of the spontaneous strains and piezoelectric coefficients was not possible, and the elastic properties could only be considered in cubic instead of tetragonal symmetry. In this work we overcome such restrictions by expanding the formulation of the free energy function, i.e. by motivating and introducing new higher-order terms that have not appeared in the literature before. Subsequently we present an improved version of the adjustment procedure for the free energy coefficients that is solely based on input parameters from first-principles calculations performed by Marton and Elsässer, as documented in Völker et al (2011 Contin. Mech. Thermodyn. 23 435–51). Full sets of adjusted free energy coefficients for PbTiO 3 and tetragonal Pb(Zr,Ti)O 3 are presented, and the benefits of the newly introduced higher-order free energy terms are discussed. (paper)
Ridgely, M Susan; de Vries, David; Bozic, Kevin J; Hussey, Peter S
2014-08-01
To determine whether bundled payment could be an effective payment model for California, the Integrated Healthcare Association convened a group of stakeholders (health plans, hospitals, ambulatory surgery centers, physician organizations, and vendors) to develop, through a consensus process, the methods and means of implementing bundled payment. In spite of a high level of enthusiasm and effort, the pilot did not succeed in its goal to implement bundled payment for orthopedic procedures across multiple payers and hospital-physician partners. An evaluation of the pilot documented a number of barriers, such as administrative burden, state regulatory uncertainty, and disagreements about bundle definition and assumption of risk. Ultimately, few contracts were signed, which resulted in insufficient volume to test hypotheses about the impact of bundled payment on quality and costs. Although bundled payment failed to gain a foothold in California, the evaluation provides lessons for future bundled payment initiatives. Project HOPE—The People-to-People Health Foundation, Inc.
Energy Technology Data Exchange (ETDEWEB)
Nichita, E., E-mail: Eleodor.Nichita@uoit.ca; Haroon, J., E-mail: Jawad.Haroon@uoit.ca
2016-10-15
Highlights: • A 37-element fuel bundle modified for {sup 99}Mo production in CANDU reactors is presented. • The modified bundle is neutronically and thermal-hydraulically equivalent to the standard bundle. • The modified bundle satisfies all safety criteria satisfied by the standard bundle. - Abstract: {sup 99m}Tc, the most commonly used radioisotope in diagnostic nuclear medicine, results from the radioactive decay of {sup 99}Mo which is currently being produced at various research reactors around the globe. In this study, the potential use of CANDU power reactors for the production of {sup 99}Mo is investigated. A modified 37-element fuel bundle, suitable for the production of {sup 99}Mo in existing CANDU-type reactors is proposed. The new bundle is specifically designed to be neutronically and thermal-hydraulically equivalent to the standard 37-element CANDU fuel bundle in normal, steady-state operation and, at the same time, be able to produce significant quantities of {sup 99}Mo when irradiated in a CANDU reactor. The proposed bundle design uses fuel pins consisting of a depleted-uranium centre surrounded by a thin layer of low-enriched uranium. The new molybdenum-producing bundle is analyzed using the lattice transport code DRAGON and the diffusion code DONJON. The proposed design is shown to produce 4081 six-day Curies of {sup 99}Mo activity per bundle when irradiated in the peak-power channel of a CANDU core, while maintaining the necessary reactivity and power rating limits. The calculated {sup 99}Mo yield corresponds to approximately one third of the world weekly demand. A production rate of ∼3 bundles per week can meet the global demand of {sup 99}Mo.
Energy Technology Data Exchange (ETDEWEB)
Kaipainen, H; Seppaenen, V; Rinne, S
1997-12-31
The conditions on which the bundling of the harvesting residues from spruce regeneration fellings would become profitable were studied. The calculations showed that one of the most important features was sufficient compaction of the bundle, so that the portion of the wood in the unit volume of the bundle has to be more than 40 %. The tests showed that the timber grab loader of farm tractor was insufficient for production of dense bundles. The feeding and compression device of the prototype bundler was constructed in the research and with this device the required density was obtained.The rate of compaction of the dry spruce felling residues was about 40 % and that of the fresh residues was more than 50 %. The comparison between the bundles showed that the calorific value of the fresh bundle per unit volume was nearly 30 % higher than that of the dry bundle. This means that the treatment of the bundles should be done of fresh felling residues. Drying of the bundles succeeded well, and the crushing and chipping tests showed that the processing of the bundles at the plant is possible. The treatability of the bundles was also excellent. By using the prototype, developed in the research, it was possible to produce a bundle of the fresh spruce harvesting residues, the diameter of which was about 50 cm and the length about 3 m, and the rate of compaction over 50 %. By these values the reduction target of the costs is obtainable
Energy Technology Data Exchange (ETDEWEB)
Kaipainen, H.; Seppaenen, V.; Rinne, S.
1996-12-31
The conditions on which the bundling of the harvesting residues from spruce regeneration fellings would become profitable were studied. The calculations showed that one of the most important features was sufficient compaction of the bundle, so that the portion of the wood in the unit volume of the bundle has to be more than 40 %. The tests showed that the timber grab loader of farm tractor was insufficient for production of dense bundles. The feeding and compression device of the prototype bundler was constructed in the research and with this device the required density was obtained.The rate of compaction of the dry spruce felling residues was about 40 % and that of the fresh residues was more than 50 %. The comparison between the bundles showed that the calorific value of the fresh bundle per unit volume was nearly 30 % higher than that of the dry bundle. This means that the treatment of the bundles should be done of fresh felling residues. Drying of the bundles succeeded well, and the crushing and chipping tests showed that the processing of the bundles at the plant is possible. The treatability of the bundles was also excellent. By using the prototype, developed in the research, it was possible to produce a bundle of the fresh spruce harvesting residues, the diameter of which was about 50 cm and the length about 3 m, and the rate of compaction over 50 %. By these values the reduction target of the costs is obtainable
International Nuclear Information System (INIS)
Serizawa, A.; Huda, K.; Yamada, Y.; Kataoka, I.
1997-01-01
Experimental and numerical analyses were carried out on vertically upward air-water bubbly two-phase flow behavior in both horizontal and inclined rod bundles with either in-line or staggered array. The inclination angle of the rod bundle varied from 0 to 60 with respect to the horizontal. The measured phase distribution indicated non-uniform characteristics, particularly in the direction of the rod axis when the rods were inclined. The mechanisms for this non-uniform phase distribution is supposed to be due to: (1) Bubble segregation phenomenon which depends on the bubble size and shape: (2) bubble entrainment by the large scale secondary flow induced by the pressure gradient in the horizontal direction which crosses the rod bundle; (3) effects of bubble entrapment by vortices generated in the wake behind the rods which travel upward along the rod axis; and (4) effect of bubble entrainment by local flows sliding up along the front surface of the rods. The liquid velocity and turbulence distributions were also measured and discussed. In these speculations, the mechanisms for bubble bouncing at the curved rod surface and turbulence production induced by a bubble were discussed, based on visual observations. Finally, the bubble behaviors in vertically upward bubbly two-phase flow across horizontal rod bundle were analyzed based on a particle tracking method (one-way coupling). The predicted bubble trajectories clearly indicated the bubble entrapment by vortices in the wake region. (orig.)
CFD thermal-hydraulic analysis of a CANDU fuel channel with SEU43 type fuel bundle
International Nuclear Information System (INIS)
Catana, A.; Prisecaru, Ilie; Dupleac, D.; Danila, Nicolae
2009-01-01
This paper presents the numerical investigation of a CANDU fuel channel using CFD (Computational Fluid Dynamics) methodology approach, when SEU43 fuel bundles are used. Comparisons with STD37 fuel bundles are done in order to evaluate the influence of geometrical differences of the fuel bundle types on fluid flow properties. We adopted a strategy to analyze only the significant segments of fuel channel, namely : - the fuel bundle junctions with adjacent segments; - the fuel bundle spacer planes with adjacent segments; - the fuel bundle segments with turbulence enhancement buttons; - and the regular segments of fuel bundles. The computer code used is an academic version of FLUENT code, available from UPB. The complex flow domain of fuel bundles contained in pressure tube and operating conditions determine a high turbulence flow and in some parts of fuel channel also a multi-phase flow. Numerical simulation of the flow in the fuel channel has been achieved by solving the equations for conservation of mass, momentum and energy. For turbulence model the standard k-model is employed although other turbulence models can be used. In this paper we do not consider heat generation and heat transfer capabilities of CFD methods. Boundary conditions for CFD analysis are provided by system and sub-channel analysis. In this paper the discussion is focused on some flow parameters behaviour at the bundle junction, spacer's plane configuration, etc. of a SEU43 fuel bundle in conditions of a typical CANDU 6 fuel channel starting from some experience gained in a previous work. (authors)
Numerical investigation of heat transfer characteristic of fixed planar elastic tube bundles
International Nuclear Information System (INIS)
Duan, Derong; Ge, Peiqi; Bi, Wenbo
2015-01-01
Highlights: • Both tube-side and shell-side of planar elastic tube bundles were investigated. • Heat transfer and fluid flow were studied from the local analysis perspective. • Secondary flow varies depending on the fluid flow state and the geometry of tube. • Curvature plays a role on the external flow field. • The heat transfer of the two intermediate tube bundles is augmented. - Abstract: Planar elastic tube bundles are a novel approach to enhance heat transfer by using flow-induced vibration. This paper studied the heat transfer characteristic and fluid flow in both tube-side and shell-side using numerical simulation. Two temperature difference formulas were used to calculate convective heat transfer coefficient and the results were verified by theoretical analysis and experimental correlations. The effect of Reynolds number on overall convective heat transfer coefficient and pressure drop in tube-side and shell-side were studied. The comparison of the secondary flow in planar elastic tube bundles and conical spiral tube bundles were conducted. The external flow field and local convective heat transfer around the periphery of fixed planar elastic tube bundles subjected to the cross fluid flow were also analyzed. The results show that the energy consumption efficiency should be taken into account in the forced heat transfer process conducted by adjusting the fluid flow. The secondary flow varies depending on the fluid flow state and the geometry of tube. Hence, it is deduced that the heat transfer enhancement is obtained because the thermal boundary layer in the deformed planar elastic tube bundles caused by flow-induced vibration is damaged by the disordered secondary flow. In addition, the convective heat transfer capability of outside the two intermediate tube bundles is enhanced because of the effect of irregular and complex fluid flow affected by the role of curved tubes on both sides
International Nuclear Information System (INIS)
Chen, S.S.
1975-06-01
Several mathematical models have been proposed for calculating fuel rod responses in axial flows based on a single rod consideration. The spacing between fuel rods in liquid metal fast breeder reactors is small; hence fuel rods will interact with one another due to fluid coupling. The objective of this paper is to study the coupled vibration of fuel bundles. To account for the fluid coupling, a computer code, AMASS, is developed to calculate added mass coefficients for a group of circular cylinders based on the potential flow theory. The equations of motion for rod bundles are then derived including hydrodynamic forces, drag forces, fluid pressure, gravity effect, axial tension, and damping. Based on the equations, a method of analysis is presented to study the free and forced vibrations of rod bundles. Finally, the method is applied to a typical LMFBR fuel bundle consisting of seven rods
Assessment of CHF characteristics at subcooled conditions for the CANDU CANFLEX bundle
International Nuclear Information System (INIS)
Onder, E.N.; Leung, L.K.H.
2011-01-01
An analysis has been performed to assess the Critical Heat Flux (CHF) characteristics for the CANFLEX bundle at subcooled conditions. CHF characteristics for CANDU bundles have been established from experiments using full-scale bundle simulators. These experiments covered flow conditions of interest to normal operation and postulated loss-of-flow and small break loss-of-coolant accidents. Experimental CHF values obtained from these experiments were applied to develop correlations for analyses of regional overpower protection and safety trips. These correlations are applicable to the saturated region in the reference uncrept channel and the slightly subcooled region in postulated high-creep channels. Expanding the CHF data to subcooled conditions facilitates the evaluation of the margin to dryout at upstream bundle locations, even though dryout occurrences are not anticipated there. In view of the lack of experimental data, the ASSERT-PV subchannel code has been applied to establish CHF values at low qualities and high subcoolings (thermodynamic qualities corresponding to -25%). These CHF values have been applied to extend the CHF correlation to the highly subcooled conditions. (author)
Solhjoo, Soheil; Vakis, Antonis I.
Abstract Using classical molecular dynamics, atomic scale simulations of normal contact between a nominally flat substrate and different atomistic and non-atomistic spherical particles were performed to investigate the applicability of classical contact theories at the nanoscale, and further
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
Principal noncommutative torus bundles
DEFF Research Database (Denmark)
Echterhoff, Siegfried; Nest, Ryszard; Oyono-Oyono, Herve
2008-01-01
of bivariant K-theory (denoted RKK-theory) due to Kasparov. Using earlier results of Echterhoff and Williams, we shall give a complete classification of principal non-commutative torus bundles up to equivariant Morita equivalence. We then study these bundles as topological fibrations (forgetting the group...
Boiling heat transfer on horizontal tube bundles
International Nuclear Information System (INIS)
Anon.
1987-01-01
Nucleate boiling heat transfer characteristics for a tube in a bundle differ from that for a single tube in a pool and this difference is known as 'tube bundle effect.' There exist two bundle effects, positive and negative. The positive bundle effect enhances heat transfer due to convective flow induced by rising bubbles generated from the lower tubes, while the negative bundle effect deteriorates heat transfer due to vapor blanketing caused by accumulation of bubbles. Staggered tube bundles tested and found that the upper tubes in bundles have higher heat transfer coefficients than the lower tubes. The effects of various parameters such as pressure, tube geometry and oil contamination on heat transfer have been examined. Some workers attempted to clarify the mechanism of occurrence of 'bundle effect' by testing tube arrangements of small scale. All reported only enhancement in heat transfer but results showed the symptom of heat transfer deterioration at higher heat fluxes. As mentioned above, it has not been clarified so far even whether the 'tube bundle effect' should serve as enhancement or deterioration of heat transfer in nucleate boiling. In this study, experiments are performed in detail by using bundles of small scale, and effects of heat flux distribution, pressure and tube location are clarified. Furthermore, some consideration on the mechanisms of occurrence of 'tube bundle effect' is made and a method for prediction of heat transfer rate is proposed
International Nuclear Information System (INIS)
Wan Liang; Wang Shaoqing
2010-01-01
The deformation behavior of Cu bicrystals with the symmetric tilt grain boundary (STGB) under pure shear has been studied by atomistic simulation method with the embedded atom method (EAM) interatomic potentials. By using an energy minimization method, it shows that there are two optimized structures of this grain boundary (GB) which correspond to two local energy minima on the potential energy surface of the GB. The structure with lower energy is the stable one while the other is a metastable structure. The pure shear process of the bicrystals at ambient temperature has been studied by molecular dynamics (MD) simulation method. The simulated results indicate that there are three structure transformation modes of this GB depending on the shear direction: (1) pure GB sliding; (2) GB atomic shuffling accompanied by dislocation emission from GB; (3) GB migration coupled GB sliding, namely, GB coupling motion. In addition, an analysis of the structure evolution of the GB shows that, there are two mechanisms for GB coupling motion depending on the shear direction. One is the collective motion of GB atoms and the other is structure transformation realized by uncorrelated atomic shuffling processes. The former mechanism can induce structure transition of GB between the stable one and the metastable one, while the latter introduces faceting of the GB. (authors)
Atomistic switch of giant magnetoresistance and spin thermopower in graphene-like nanoribbons
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
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.
Cotangent bundle approach to noninertial frames
International Nuclear Information System (INIS)
DeFacio, B.; Retzloff, D.
1980-01-01
The most general possible noninertial acceleration in special relativity is formulated with differential forms in the cotangent bundle. We show that the Lie derivative plays the same role in the cotangent bundle that the covariant derivative plays in the tangent bundle. We also show that a cotangent bundle analog of Fermi--Walker transport can be based upon the, ''cotangent-geodesic'' equation, L/sub u/ω=0. This gives a generalization of the work by Kiehn on classical Hamiltonian mechanics to special relativity
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.
DESIGN OF WIRE-WRAPPED ROD BUNDLE MATCHED INDEX-OF-REFRACTION EXPERIMENTS
Energy Technology Data Exchange (ETDEWEB)
Hugh McIlroy; Hongbin Zhang; Kurt Hamman
2008-05-01
Experiments will be conducted in the Idaho National Laboratory (INL) Matched Index-of-Refraction (MIR) Flow Facility [1] to characterize the three-dimensional velocity and turbulence fields in a wire-wrapped rod bundle typically employed in liquid-metal cooled fast reactors and to provide benchmark data for computer code validation. Sodium cooled fast reactors are under consideration for use in the U.S. Department of Energy (DOE) Global Nuclear Energy Partnership (GNEP) program. The experiment model will be constructed of quartz components and the working fluid will be mineral oil. Accurate temperature control (to within 0.05 oC) matches the index-of-refraction of mineral oil with that of quartz and renders the model transparent to the wavelength of laser light employed for optical measurements. The model will be a scaled 7-pin rod bundle enclosed in a hexagonal canister. Flow field measurements will be obtained with a LaVision 3-D particle image velocimeter (PIV) and complimented by near-wall velocity measurements obtained from a 2-D laser Doppler velocimeter (LDV). These measurements will be used as benchmark data for computational fluid dynamics (CFD) validation. The rod bundle model dimensions will be scaled up from the typical dimensions of a fast reactor fuel assembly to provide the maximum Reynolds number achievable in the MIR flow loop. A range of flows from laminar to fully-turbulent will be available with a maximum Reynolds number, based on bundle hydraulic diameter, of approximately 22,000. The fuel pins will be simulated by 85 mm diameter quartz tubes (closed on the inlet ends) and the wire-wrap will be simulated by 25 mm diameter quartz rods. The canister walls will be constructed from quartz plates. The model will be approximately 2.13 m in length. Bundle pressure losses will also be measured and the data recorded for code comparisons. The experiment design and preliminary CFD calculations, which will be used to provide qualitative hydrodynamic
International Nuclear Information System (INIS)
Alavi, P.; Oldaker, I.E.; Chung, C.H.; Suk, H.C.
1997-01-01
As part of the design verification program for the new fuel bundle, a series of out-reactor tests was conducted on the CANFLEX 43-element fuel bundle design. These tests simulated current CANDU 6 reactor normal operating conditions of flow, temperature and pressure. This paper describes the Quality Assurance (QA) Program implemented for the tests that were run at the testing laboratories of Atomic Energy of Canada Limited (AECL) and Korea Atomic energy Research Institute (KAERI). (author)
Simulation of spatial and temporal properties of aftershocks by means of the fiber bundle model
Monterrubio-Velasco, Marisol; Zúñiga, F. R.; Márquez-Ramírez, Victor Hugo; Figueroa-Soto, Angel
2017-11-01
The rupture processes of any heterogeneous material constitute a complex physical problem. Earthquake aftershocks show temporal and spatial behaviors which are consequence of the heterogeneous stress distribution and multiple rupturing following the main shock. This process is difficult to model deterministically due to the number of parameters and physical conditions, which are largely unknown. In order to shed light on the minimum requirements for the generation of aftershock clusters, in this study, we perform a simulation of the main features of such a complex process by means of a fiber bundle (FB) type model. The FB model has been widely used to analyze the fracture process in heterogeneous materials. It is a simple but powerful tool that allows modeling the main characteristics of a medium such as the brittle shallow crust of the earth. In this work, we incorporate spatial properties, such as the Coulomb stress change pattern, which help simulate observed characteristics of aftershock sequences. In particular, we introduce a parameter ( P) that controls the probability of spatial distribution of initial loads. Also, we use a "conservation" parameter ( π), which accounts for the load dissipation of the system, and demonstrate its influence on the simulated spatio-temporal patterns. Based on numerical results, we find that P has to be in the range 0.06 sequences. This means that the system requires a small difference in the spatial distribution of initial stress, and a very particular fraction of load transfer in order to generate realistic aftershocks.
Directory of Open Access Journals (Sweden)
Oh Soo Kwon
2014-01-01
Full Text Available A protocol to choose the graft diameter attachment point of each bundle has not yet been determined since they are usually dependent on a surgeon’s preference. Therefore, the influence of bundle diameters and attachment points on the kinematics of the knee joint needs to be quantitatively analyzed. A three-dimensional knee model was reconstructed with computed tomography images of a 26-year-old man. Based on the model, models of double bundle anterior cruciate ligament (ACL reconstruction were developed. The anterior tibial translations for the anterior drawer test and the internal tibial rotation for the pivot shift test were investigated according to variation of bundle diameters and attachment points. For the model in this study, the knee kinematics after the double bundle ACL reconstruction were dependent on the attachment point and not much influenced by the bundle diameter although larger sized anterior-medial bundles provided increased stability in the knee joint. Therefore, in the clinical setting, the bundle attachment point needs to be considered prior to the bundle diameter, and the current selection method of graft diameters for both bundles appears justified.
Nanotube bundle oscillators: Carbon and boron nitride nanostructures
International Nuclear Information System (INIS)
Thamwattana, Ngamta; Hill, James M.
2009-01-01
In this paper, we investigate the oscillation of a fullerene that is moving within the centre of a bundle of nanotubes. In particular, certain fullerene-nanotube bundle oscillators, namely C 60 -carbon nanotube bundle, C 60 -boron nitride nanotube bundle, B 36 N 36 -carbon nanotube bundle and B 36 N 36 -boron nitride nanotube bundle are studied using the Lennard-Jones potential and the continuum approach which assumes a uniform distribution of atoms on the surface of each molecule. We address issues regarding the maximal suction energies of the fullerenes which lead to the generation of the maximum oscillation frequency. Since bundles are also found to comprise double-walled nanotubes, this paper also examines the oscillation of a fullerene inside a double-walled nanotube bundle. Our results show that the frequencies obtained for the oscillation within double-walled nanotube bundles are slightly higher compared to those of single-walled nanotube bundle oscillators. Our primary purpose here is to extend a number of established results for carbon to the boron nitride nanostructures.
Mitigation of end flux peaking in CANDU fuel bundles using neutron absorbers
Energy Technology Data Exchange (ETDEWEB)
Pierce, D.; Chan, P.K., E-mail: dylan.pierce@rmc.ca [Royal Military College of Canada, Kingston ON, (Canada); Shen, W. [Canadian Nuclear Safety Commission, Ottawa ON, (Canada)
2015-07-01
End flux peaking (EFP) is a phenomenon where a region of elevated neutron flux occurs between two adjoining fuel bundles. These peaks lead to an increase in fission rate and therefore greater heat generation. It is known that addition of neutron absorbers into fuel bundles can help mitigate EFP, yet implementation in Canada Deuterium Uranium (CANDU) type reactors using natural uranium fuel has not been pursued. Monte Carlo N-Particle code (MCNP) 6.1 was used to simulate the addition of a small amount of neutron absorbers strategically within the fuel pellets. This paper will present some preliminary results collected thus far. (author)
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....
Holomorphic bundles over elliptic manifolds
International Nuclear Information System (INIS)
Morgan, J.W.
2000-01-01
In this lecture we shall examine holomorphic bundles over compact elliptically fibered manifolds. We shall examine constructions of such bundles as well as (duality) relations between such bundles and other geometric objects, namely K3-surfaces and del Pezzo surfaces. We shall be dealing throughout with holomorphic principal bundles with structure group GC where G is a compact, simple (usually simply connected) Lie group and GC is the associated complex simple algebraic group. Of course, in the special case G = SU(n) and hence GC = SLn(C), we are considering holomorphic vector bundles with trivial determinant. In the other cases of classical groups, G SO(n) or G = Sympl(2n) we are considering holomorphic vector bundles with trivial determinant equipped with a non-degenerate symmetric, or skew symmetric pairing. In addition to these classical cases there are the finite number of exceptional groups. Amazingly enough, motivated by questions in physics, much interest centres around the group E8 and its subgroups. For these applications it does not suffice to consider only the classical groups. Thus, while often first doing the case of SU(n) or more generally of the classical groups, we shall extend our discussions to the general semi-simple group. Also, we shall spend a good deal of time considering elliptically fibered manifolds of the simplest type, namely, elliptic curves
Evaluation of bundle duct interaction by out-of-pile compression test of FBR fuel pin bundles
Energy Technology Data Exchange (ETDEWEB)
Tanaka, Kosuke; Yamamoto, Yuji; Nagamine, Tsuyoshi; Maeda, Koji [Japan Nuclear Cycle Development Inst., Oarai, Ibaraki (Japan). Oarai Engineering Center
2001-06-01
Bundle duct interaction (BDI) caused by expansion of fuel pin bundle is a main factor to limit the fuel lifetime. Therefore, it is important for the design of fast reactor fuel assembly to understand the fuel pin deformation behavior under BDI condition. In order to understand the fuel pin deformation behavior under BDI condition, out-of-pile compression tests were conducted for FBR fuel pin bundle by use of X-ray CT equipment. In these compression tests, two kinds of fuel pin bundles were conducted. One was the fuel pin bundle with the short wire-pitch and the other was the fuel pin bundle with the short wire-pitch and large diameter claddings. The general discussions were also performed based on the results of out-of-pile compression tests obtained by use of X-ray CT equipment in the previous work. Following results were obtained. 1) The occurrence of the pin-to-duct contact depends on the wire-pitch. In the fuel pin bundle with large wire-pitch, the pin-to-duct contact occurred at the early stage of BDI. The reason of this result is due to the low bowing rigidity of the fuel pins with long wire-pitch. 2) The value of the ovalation stiffness strongly depends on the geometry of cladding (diameter, thickness) and especially on wire-pitch. This result in this work revealed that the occurrence of the pin-to-duct contact depends on the value of the ovalation stiffness. 3) The occurrence of wire dispersion and dispersive displacement of pins depends on the wire-pitch strongly. In the fuel pin bundle with the long wire-pitch, the occurrence of the above-mentioned suppression mechanism to BDI is remarkable. 4) The suppression mechanism to BDI of the fuel pin bundle with the long wire-pitch is elastic oval deformation of cladding, wire dispersion and dispersive displacement of pins. On the other hand, the elastic and plastic oval deformation of cladding is the major suppression mechanism to BDI in the fuel pin bundle with the short wire-pitch. 5) The appearance of
International Nuclear Information System (INIS)
Kureta, Masatoshi; Tamai, Hidesada; Liu, Wei; Akimoto, Hajime; Sato, Takashi; Watanabe, Hironori; Ohnuki, Akira
2006-03-01
Japan Atomic Energy Agency has been performing tight-lattice rod bundle thermal-hydraulic tests to realize essential technologies for the technological and engineering feasibility of super high burn-up water-cooled breeder reactor featured by a high breeding ratio and super high burn-up by reducing the core water volume in water-cooled reactor. The tests are performing to make clear the fundamental subjects related to the boiling transition (BT) (Subjects: BT criteria under a highly tight-lattice rod bundle, effects of gap-width between rods and of rod-bowing) using 37-rod bundles (Base case test section (1.3mm gap-width), Two parameter effect test sections (Gap-width effect one (1.0mm) and Rod-bowing one)). In the present report, we summarize the test results from the base case test section. The thermal-hydraulic characteristics using the large scale test section were obtained for the critical power, the pressure drop and the wall heat transfer under a wide range of pressure, flow rate, etc. including normal operational conditions of the designed reactor. Effects of local peaking factor on the critical power were also obtained. (author)
Muon bundles from the Universe
Directory of Open Access Journals (Sweden)
Kankiewicz P.
2018-01-01
Full Text Available Recently the CERN ALICE experiment, in its dedicated cosmic ray run, observed muon bundles of very high multiplicities, thereby confirming similar findings from the LEP era at CERN (in the CosmoLEP project. Significant evidence for anisotropy of arrival directions of the observed high multiplicity muonic bundles is found. Estimated directionality suggests their possible extragalactic provenance. We argue that muonic bundles of highest multiplicity are produced by strangelets, hypothetical stable lumps of strange quark matter infiltrating our Universe.
Infinitesimal bundles and projective relativity
International Nuclear Information System (INIS)
Evans, G.T.
1973-01-01
An intrinsic and global presentation of five-dimensional relativity theory is developed, in which special coordinate conditions are replaced by conditions of Lie invariance. The notion of an infinitesimal bundle is introduced, and the theory of connexions on principal bundles is extended to infinitesimal bundles. Global aspects of projective relativity are studied: it is shown that projective relativity can describe almost any space-time. In particular, it is not necessary to assume that the electromagnetic field have a global potential. (author)
Constraint methods that accelerate free-energy simulations of biomolecules.
Perez, Alberto; MacCallum, Justin L; Coutsias, Evangelos A; Dill, Ken A
2015-12-28
Atomistic molecular dynamics simulations of biomolecules are critical for generating narratives about biological mechanisms. The power of atomistic simulations is that these are physics-based methods that satisfy Boltzmann's law, so they can be used to compute populations, dynamics, and mechanisms. But physical simulations are computationally intensive and do not scale well to the sizes of many important biomolecules. One way to speed up physical simulations is by coarse-graining the potential function. Another way is to harness structural knowledge, often by imposing spring-like restraints. But harnessing external knowledge in physical simulations is problematic because knowledge, data, or hunches have errors, noise, and combinatoric uncertainties. Here, we review recent principled methods for imposing restraints to speed up physics-based molecular simulations that promise to scale to larger biomolecules and motions.
International Nuclear Information System (INIS)
Guo, Jianwen; Zhang, Guojun; Huang, Yu; Ming, Wuyi; Liu, Min; Huang, Hao
2014-01-01
Highlights: • An atomistic-continuum computational simulation model for single-discharge micro-EDM process of Cu cathode is constructed. • Cathode material is removed mainly in the form of single atoms or small clusters in micro-EDM. • Electric action leads to the formation of peaks on the surface of crater. • Removing process of cathode material under the hybrid action combining the thermal action and the electric action is studied, and the strength of either action needed for material to remove is much reduced. - Abstract: In micro-electrical discharge machining (micro-EDM), the discharge duration is ultra-short, and both the electric action and the thermal action by the discharge channel play important roles in the removing process of cathode material. However, in most researches on the machining mechanism of micro-EDM, only the thermal action is concerned. In this article, a combined atomistic-continuum modeling method in which the two-temperature model and the molecular dynamics simulation model are integrated is used to construct the simulation model for cathode in single-discharge micro-EDM process. With this simulation model, removing processes of Cu cathode material in micro-EDM under pure thermal action, pure electric action and the combination of them are investigated in a simulative way. By analyzing evolutions of temperature, stress and micro-structure of material as well as the dynamical behaviors of material in the removing process, mechanisms of the cathode material removal and crater formation are revealed. In addition, the removing process of cathode material under the combination of pure thermal action and pure electric action is compared with those under the two pure actions respectively to analyze the interactive effect between the thermal action and the electric action
Fiber bundles in non-relativistic quantum mechanics
International Nuclear Information System (INIS)
Moylan, P.
1979-11-01
The problem of describing a quantum-mechanical system with symmetry by a fiber bundle is considered. The quantization of a fiber bundle is introduced. Fiber bundles for the Kepler problem and the rotator are constructed. The fiber bundle concept provides a new model for a physical system: it provides a model for an elementary particle with extension having integral values of spin. 5 figures
International Nuclear Information System (INIS)
Chen Xi; Li Songwei; Li Zhongchun; Du Sijia; Zhang Yu; Peng Huanhuan
2017-01-01
Spacer grids with mixing vanes are generally used in fuel assemblies of Pressurized Water Reactor (PWR), because that mixing vanes could enhance the lateral turbulent mixing in subchannels. Thus, heat exchangements are more efficient, and the value of departure from nucleate boiling (DNB) is greatly increased. Actually turbulent mixing is composed of two kinds of flows: swirling flow inside the subchannel and cross flow between subchannels. Swirling flow could induce mixing between hot water near the rod and cold water in the center of the subchannel, and may accelerate deviation of the bubbles from the rod surface. Besides, crossing flow help to mixing water between hot subchannels and cold subchannels, which impact relatively large flow area. As a result, how to accurately capture and how to predict the complicated mixing phenomenon are of great concernments. Recently many experimental studies has been conducted to provide detailed turbulent mixing in rod bundle, among which Laser Doppler Velocimetry method is widely used. With great development of Computational Fluid Dynamics, CFD has been validated as an analysis method for nuclear engineering, especially for single phase calculation. This paper presents the CFD simulation and validation of the turbulent mixing induced by spacer grid with mixing vanes in rod bundles. Experiment data used for validation came from 5 x 5 rod bundle test with LDV technology, which is organized by Science and Technology on Reactor System Design Technology Laboratory. A 5 x 5 rod bundle with two spacer grids were used. Each rod has dimension of 9.5 mm in outer diameter and distance between rods is 12.6 mm. Two axial bulk velocities were conducted at 3.0 m/s for high Reynolds number and 1.0 m/s for low Reynolds number. Working pressure was 1.0 bar, and temperature was about 25degC. Two different distances from the downstream of the mixing spacer grid and one from upstream were acquired. Mean axial velocities and turbulent intensities
Twisted Vector Bundles on Pointed Nodal Curves
Indian Academy of Sciences (India)
Abstract. Motivated by the quest for a good compactification of the moduli space of -bundles on a nodal curve we establish a striking relationship between Abramovich's and Vistoli's twisted bundles and Gieseker vector bundles.
Structure of Cu64.5Zr35.5 metallic glass by reverse Monte Carlo simulations
International Nuclear Information System (INIS)
Fang, X. W.; Huang, Li; Wang, C. Z.; Ho, K. M.; Ding, Z. J.
2014-01-01
Reverse Monte Carlo simulations (RMC) have been widely used to generate three dimensional (3D) atomistic models for glass systems. To examine the reliability of the method for metallic glass, we use RMC to predict the atomic configurations of a “known” structure from molecular dynamics (MD) simulations, and then compare the structure obtained from the RMC with the target structure from MD. We show that when the structure factors and partial pair correlation functions from the MD simulations are used as inputs for RMC simulations, the 3D atomistic structure of the glass obtained from the RMC gives the short- and medium-range order in good agreement with those from the target structure by the MD simulation. These results suggest that 3D atomistic structure model of the metallic glass alloys can be reasonably well reproduced by RMC method with a proper choice of input constraints
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.
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
Preliminary report: NIF laser bundle review
International Nuclear Information System (INIS)
Tietbohl, G.L.; Larson, D.W.; Erlandson, A.C.
1995-01-01
As requested in the guidance memo 1 , this committe determined whether there are compelling reasons to recommend a change from the NIF CDR baseline laser. The baseline bundle design based on a tradeoff between cost and technical risk, which is replicated four times to create the required 192 beams. The baseline amplifier design uses bottom loading 1x4 slab and flashlamp cassettes for amplifier maintenance and large vacuum enclosures (2.5m high x 7m wide in cross-section for each of the two spatial filters in each of the four bundles. The laser beams are arranged in two laser bays configured in a u-shape around the target area. The entire bundle review effort was performed in a very short time (six weeks) and with limited resources (15 personnel part-time). This should be compared to the effort that produced the CDR design (12 months, 50 to 100 personnel). This committee considered three alternate bundle configurations (2x2, 4x2, and 4x4 bundles), and evaluated each bundle against the baseline design using the seven requested issues in the guidance memo: Cost; schedule; performance risk; maintainability/operability; hardware failure cost exposure; activation; and design flexibility. The issues were reviewed to identify differences between each alternate bundle configuration and the baseline
Warps, grids and curvature in triple vector bundles
Flari, Magdalini K.; Mackenzie, Kirill
2018-06-01
A triple vector bundle is a cube of vector bundle structures which commute in the (strict) categorical sense. A grid in a triple vector bundle is a collection of sections of each bundle structure with certain linearity properties. A grid provides two routes around each face of the triple vector bundle, and six routes from the base manifold to the total manifold; the warps measure the lack of commutativity of these routes. In this paper we first prove that the sum of the warps in a triple vector bundle is zero. The proof we give is intrinsic and, we believe, clearer than the proof using decompositions given earlier by one of us. We apply this result to the triple tangent bundle T^3M of a manifold and deduce (as earlier) the Jacobi identity. We further apply the result to the triple vector bundle T^2A for a vector bundle A using a connection in A to define a grid in T^2A . In this case the curvature emerges from the warp theorem.
Nagata, Yuki; Lennartz, Christian
2008-07-21
The atomistic simulation of charge transfer process for an amorphous Alq(3) system is reported. By employing electrostatic potential charges, we calculate site energies and find that the standard deviation of site energy distribution is about twice as large as predicted in previous research. The charge mobility is calculated via the Miller-Abrahams formalism and the master equation approach. We find that the wide site energy distribution governs Poole-Frenkel-type behavior of charge mobility against electric field, while the spatially correlated site energy is not a dominant mechanism of Poole-Frenkel behavior in the range from 2x10(5) to 1.4x10(6) V/cm. Also we reveal that randomly meshed connectivities are, in principle, required to account for the Poole-Frenkel mechanism. Charge carriers find a zigzag pathway at low electric field, while they find a straight pathway along electric field when a high electric field is applied. In the space-charge-limited current scheme, the charge-carrier density increases with electric field strength so that the nonlinear behavior of charge mobility is enhanced through the strong charge-carrier density dependence of charge mobility.
Hydrogen bonding-assisted thermal conduction in β-sheet crystals of spider silk protein
Zhang, Lin; Chen, Teli; Ban, Heng; Liu, Ling
2014-06-01
Using atomistic simulations, we demonstrate that β-sheet, an essential component of spider silk protein, has a thermal conductivity 1-2 orders of magnitude higher than that of some other protein structures reported in the literature. In contrast to several other nanostructured materials of similar bundled/layered structures (e.g. few-layer graphene and bundled carbon nanotubes), the β-sheet is found to uniquely feature enhanced thermal conductivity with an increased number of constituting units, i.e. β-strands. Phonon analysis identifies inter-β-strand hydrogen bonding as the main contributor to the intriguing phenomenon, which prominently influences the state of phonons in both low- and high-frequency regimes. A thermal resistance model further verifies the critical role of hydrogen bonding in thermal conduction through β-sheet structures.Using atomistic simulations, we demonstrate that β-sheet, an essential component of spider silk protein, has a thermal conductivity 1-2 orders of magnitude higher than that of some other protein structures reported in the literature. In contrast to several other nanostructured materials of similar bundled/layered structures (e.g. few-layer graphene and bundled carbon nanotubes), the β-sheet is found to uniquely feature enhanced thermal conductivity with an increased number of constituting units, i.e. β-strands. Phonon analysis identifies inter-β-strand hydrogen bonding as the main contributor to the intriguing phenomenon, which prominently influences the state of phonons in both low- and high-frequency regimes. A thermal resistance model further verifies the critical role of hydrogen bonding in thermal conduction through β-sheet structures. Electronic supplementary information (ESI) available: Structure of the β-sheets, computational model, determination of area and temperature gradient, and additional phonon DOS results. See DOI: 10.1039/c4nr01195c
Bundling ecosystem services in Denmark
DEFF Research Database (Denmark)
Turner, Katrine Grace; Odgaard, Mette Vestergaard; Bøcher, Peder Klith
2014-01-01
We made a spatial analysis of 11 ecosystem services at a 10 km × 10 km grid scale covering most of Denmark. Our objective was to describe their spatial distribution and interactions and also to analyze whether they formed specific bundle types on a regional scale in the Danish cultural landscape....... We found clustered distribution patterns of ecosystem services across the country. There was a significant tendency for trade-offs between on the one hand cultural and regulating services and on the other provisioning services, and we also found the potential of regulating and cultural services...... to form synergies. We identified six distinct ecosystem service bundle types, indicating multiple interactions at a landscape level. The bundle types showed specialized areas of agricultural production, high provision of cultural services at the coasts, multifunctional mixed-use bundle types around urban...
Energy Technology Data Exchange (ETDEWEB)
Teichler, Helmar [Inst. Materialphysik, Univ Goettingen (Germany)
2013-07-01
In glass-forming melts the decay of structural fluctuation shows the well known transition from beta-relaxation (von-Schweidler law with exponent b) to alpha-decay (KWW law with exponent beta). Here we present results from molecular dynamics simulations for a metallic glass forming Ni0.5Zr0.5 model aimed at giving an understanding of this transition on the atomistic scale. At the considered temperature below mode coupling Tc, the dynamics of the system can be interpreted by residence of the particles in their neighbour cages and escape from the cages as rare processes. Our analysis yields that the fraction of residing particles is characterized by a hierarchical law in time, with von-Schweidler b explicitly related to the exponent of this law. In the alpha-decay regime the stretching exponent reflects, in addition, floating of the cages due to strain effects of escaped particles. Accordingly, the change from beta-relaxation to alpha-decay indicates the transition from low to large fraction of escaped particles.
International Nuclear Information System (INIS)
Garofalini, Stephen H.
2006-01-01
Molecular dynamics computer simulations were used to study the atomistic structure of intergranular films (IGFs) between two basal oriented Si 3 N 4 crystals or between combined basal and prism oriented crystals. Ordering of the ions into the IGF induced by the crystal surfaces was observed using density profiles of the ions, although that ordering is effected by the roughness of the crystal surface. Density profiles of the sum of all ions misleadingly shows a rapid decay in the density oscillations and apparent ordering into the IGF. However, this is an artifact of the coincidence of the maximum in the peaks of one species with the minimum of another species and the actual oscillations of individual species extend into the IGF farther than the sum profile indicates. This result would have important implications regarding the density oscillations observed in physical experiments with regard to the actual extent of ordering into the IGF induced by the crystal surface
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....
Evaluation of droplet deposition in rod bundle
International Nuclear Information System (INIS)
Ji, W.; Gu, C.Y.; Anglart, H.
1997-01-01
Deposition model for droplets in gas droplet two-phase flow in rod bundle is developed in this work using the Lagrangian method. The model is evaluated in a 9-rod bundle geometry. The deposition coefficient in the bundle geometry are compared with that in round tube. The influences of the droplet size and gas mass flow rate on deposition coefficient are investigated. Furthermore, the droplet motion is studied in more detail by dividing the bundle channel into sub-channels. The results show that the overall deposition coefficient in the bundle geometry is close to that in the round tube with the diameter equal to the bundle hydraulic diameter. The calculated deposition coefficient is found to be higher for higher gas mass flux and smaller droplets. The study in the sub-channels show that the ratio between the local deposition coefficient for a sub-channel and the averaged value for the whole bundle is close to a constant value, deviations from the mean value for all the calculated cases being within the range of ±13%. (author)
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
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.
Bundle Security Protocol for ION
Burleigh, Scott C.; Birrane, Edward J.; Krupiarz, Christopher
2011-01-01
This software implements bundle authentication, conforming to the Delay-Tolerant Networking (DTN) Internet Draft on Bundle Security Protocol (BSP), for the Interplanetary Overlay Network (ION) implementation of DTN. This is the only implementation of BSP that is integrated with ION.
Connections on discrete fibre bundles
International Nuclear Information System (INIS)
Manton, N.S.; Cambridge Univ.
1987-01-01
A new approach to gauge fields on a discrete space-time is proposed, in which the fundamental object is a discrete version of a principal fibre bundle. If the bundle is twisted, the gauge fields are topologically non-trivial automatically. (orig.)
Reflooding and boil-off experiments in a VVER-440 like rod bundle and analyses with the CATHARE code
International Nuclear Information System (INIS)
Korteniemi, V.; Haapalehto, T.; Puustinen, M.
1995-01-01
Several experiments were performed with the VEERA facility to simulate reflooding and boil-off phenomena in a VVER-440 like rod bundle. The objective of these experiments was to get experience of a full-scale bundle behavior and to create a database for verification of VVER type core models used with modern thermal-hydraulic codes. The VEERA facility used in the experiments is a scaled-down model of the Russian VVER-440 type pressurized water reactors used in Loviisa, Finland. The test section of the facility consists of one full-scale copy of a VVER-440 reactor rod bundle with 126 full-length electrically heated rod simulators. Bottom and top-down reflooding, different modes of emergency core cooling (ECC) injection and the effect of heating power on the heat-up of the rods was studied. In this paper the results of calculations simulating two reflood and one boil-off experiment with the French CATHARE2 thermal-hydraulic code are also presented. Especially the performance of the recently implemented top-down reflood model of the code was studied
Reflooding and boil-off experiments in a VVER-440 like rod bundle and analyses with the CATHARE code
Energy Technology Data Exchange (ETDEWEB)
Korteniemi, V.; Haapalehto, T. [Lappeenranta Univ. of Technology (Finland); Puustinen, M. [VTT Energy, Lappeenranta (Finland)
1995-09-01
Several experiments were performed with the VEERA facility to simulate reflooding and boil-off phenomena in a VVER-440 like rod bundle. The objective of these experiments was to get experience of a full-scale bundle behavior and to create a database for verification of VVER type core models used with modern thermal-hydraulic codes. The VEERA facility used in the experiments is a scaled-down model of the Russian VVER-440 type pressurized water reactors used in Loviisa, Finland. The test section of the facility consists of one full-scale copy of a VVER-440 reactor rod bundle with 126 full-length electrically heated rod simulators. Bottom and top-down reflooding, different modes of emergency core cooling (ECC) injection and the effect of heating power on the heat-up of the rods was studied. In this paper the results of calculations simulating two reflood and one boil-off experiment with the French CATHARE2 thermal-hydraulic code are also presented. Especially the performance of the recently implemented top-down reflood model of the code was studied.
Deformation quantization of principal fibre bundles
International Nuclear Information System (INIS)
Weiss, S.
2007-01-01
Deformation quantization is an algebraic but still geometrical way to define noncommutative spacetimes. In order to investigate corresponding gauge theories on such spaces, the geometrical formulation in terms of principal fibre bundles yields the appropriate framework. In this talk I will explain what should be understood by a deformation quantization of principal fibre bundles and how associated vector bundles arise in this context. (author)
Deformations of the generalised Picard bundle
International Nuclear Information System (INIS)
Biswas, I.; Brambila-Paz, L.; Newstead, P.E.
2004-08-01
Let X be a nonsingular algebraic curve of genus g ≥ 3, and let Mξ denote the moduli space of stable vector bundles of rank n ≥ 2 and degree d with fixed determinant ξ over X such that n and d are coprime. We assume that if g = 3 then n ≥ 4 and if g = 4 then n ≥ 3, and suppose further that n 0 , d 0 are integers such that n 0 ≥ 1 and nd 0 + n 0 d > nn 0 (2g - 2). Let E be a semistable vector bundle over X of rank n 0 and degree d 0 . The generalised Picard bundle W ξ (E) is by definition the vector bundle over M ξ defined by the direct image p M ξ *(U ξ x p X * E) where U ξ is a universal vector bundle over X x M ξ . We obtain an inversion formula allowing us to recover E from W ξ (E) and show that the space of infinitesimal deformations of W ξ (E) is isomorphic to H 1 (X, End(E)). This construction gives a locally complete family of vector bundles over M ξ parametrised by the moduli space M(n 0 ,d 0 ) of stable bundles of rank n 0 and degree d 0 over X. If (n 0 ,d 0 ) = 1 and W ξ (E) is stable for all E is an element of M(n 0 ,d 0 ), the construction determines an isomorphism from M(n 0 ,d 0 ) to a connected component M 0 of a moduli space of stable sheaves over M ξ . This applies in particular when n 0 = 1, in which case M 0 is isomorphic to the Jacobian J of X as a polarised variety. The paper as a whole is a generalisation of results of Kempf and Mukai on Picard bundles over J, and is also related to a paper of Tyurin on the geometry of moduli of vector bundles. (author)
International Nuclear Information System (INIS)
Tamai, Hidesada; Kureta, Masatoshi; Liu, Wei; Akimoto, Hajime; Sato, Takashi; Watanabe, Hironori; Ohnuki, Akira
2006-11-01
Japan Atomic Energy Agency has been performing tight-lattice rod bundle thermal-hydraulic tests to realize essential technologies for the technological and engineering feasibility of super high burn-up water-cooled breeder reactor featured by a high breeding ratio and super high burn-up by reducing the core water volume in water-cooled reactor. The tests are performing to make clear the fundamental subjects related to the boiling transition (BT) (Subjects: BT criteria under a highly tight-lattice rod bundle, effects of gap-width between rods and of rod-bowing) using 37-rod bundles (Base case test section (1.3mm gap-width), Two parameter effect test sections (Gap-width effect one (1.0mm) and Rod-bowing one)). In the present report, we summarize the test results from the gap-width effect test section. The thermal-hydraulic characteristics were obtained for the critical power under the steady-state and transient conditions, the pressure drop and the wall heat transfer within a wide range of pressure, flow rate, etc. including normal operational conditions of the designed reactor. Then the gap-width effects were also obtained from the comparison between the results using the base case test section and the gap-width effect one. (author)
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.
Stability of Picard bundle over moduli space of stable vector bundles ...
Indian Academy of Sciences (India)
Springer Verlag Heidelberg #4 2048 1996 Dec 15 10:16:45
Since the morphism ϕ is given by the universal property of the moduli space, the pullback of the universal bundle E on X × M to X × P by the map idX × ϕ is isomorphic (up to a twist by a line bundle coming from P) to ˜E. In other words, there is an integer k such that. 0 −→ (idX × ϕ)∗E −→ W ⊠ OP (k) −→ Ox×P (k + 1) −→ 0.
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
Characteristics of CANDU fuel bundles that caused pressure tube fretting at the bundle midplane
Energy Technology Data Exchange (ETDEWEB)
Dennier, D; Manzer, A M [Atomic Energy of Canada Ltd., Mississauga, ON (Canada); Koehn, E [Ontario Hydro, Toronto, ON (Canada)
1996-12-31
Detailed measurements on new bundles, and those that caused fretting during in- and out-reactor tests, have given insight into the factors responsible for fretting at the midplane of the inlet bundle. Bottom fuel elements that were attached near radial endplate spokes and had inboard bearing pads in the rolled joint cavity produced a significant portion of the observed fret marks. These elements are influenced by several driving forces that deflect the centre bearing pads towards the pressure tube surface. The evidence suggests that slight changes in bundle design may be possible to reduce pressure tube fretting. (author). 4 refs., 3 tabs., 8 figs.
Study of fuel bundle geometry on inter subchannel flow in a 19 pin wire wrapped bundle
International Nuclear Information System (INIS)
Naveen Raj, M.; Velusamy, D.K.
2015-01-01
In typical sodium cooled fast reactor (SFR) fuel pin bundle, gap between the pins is maintained by helically wound wire wrap around each pin. The presence of wire induces large inter-subchannel transverse flow, eventually promoting mixing and heat transfer. The magnitude of the transverse flow is highly dependent on the various pin-bundle dimensions. Appropriate modeling of these transverse flows in subchannel codes is necessary to predict realistic temperature distribution in pin bundle. Hence, detailed parametric study of transverse flow on pin-bundle geometric parameters has been conducted. The parameters taken for the present study are pin diameter, wire diameter, helical wire pitch and edge gap. Towards this 3-D computational fluid dynamic analysis on a structured mesh of 19 pin bundle is carried out using k-epsilon turbulence model. Periodic oscillations along the primacy flow direction were found in subchannel transverse flow and peripheral pin clad temperatures with periodicity over one pitch length. Based on parametric studies, correlations for transverse flow in central subchannels are proposed. (author)
Photoacoustic imaging of hidden dental caries by using a bundle of hollow optical fibers
Koyama, Takuya; Kakino, Satoko; Matsuura, Yuji
2018-02-01
Photoacoustic imaging system using a bundle of hollow-optical fibers to detect hidden dental caries is proposed. Firstly, we fabricated a hidden caries model with a brown pigment simulating a common color of caries lesion. It was found that high frequency ultrasonic waves are generated from hidden carious part when radiating Nd:YAG laser light with a 532 nm wavelength to occlusal surface of model tooth. We calculated by Fourier transform and found that the waveform from the carious part provides frequency components of approximately from 0.5 to 1.2 MHz. Then a photoacoustic imaging system using a bundle of hollow optical fiber was fabricated for clinical applications. From intensity map of frequency components in 0.5-1.2 MHz, photoacoustic images of hidden caries in the simulated samples were successfully obtained.
International Nuclear Information System (INIS)
Merzari, E.; Ninokata, H.; Baglietto, E.
2008-01-01
Traditional steady-state simulation and turbulence modelling are not always reliable. Even in simple flows, the results can be not accurate when particular conditions occur. Examples are buoyancy, flow oscillations, and turbulent mixing. Often, unsteady simulations are necessary, but they tend to be computationally not affordable. The Unsteady Reynolds Averaged Navier-Stokes (URANS) approach holds promise to be less computational expensive than Large Eddy Simulation (LES) or Direct Numerical Simulation (DNS), reaching a considerable degree of accuracy. Moreover, URANS methodologies do not need complex boundary formulations for the inlet and the outlet like LES or DNS. The Test cases for this methodology will be Fuel Bundles and T-junctions. Tight-Fuel Rod-Bundles present large scale coherent structures than cannot be taken into account by a simple steady-state simulation. T-junctions where a hot fluid and a cold fluid mix present temperature fluctuations and therefore thermal fatigue. For both cases the capacity of the methodology to reproduce the flow field are assessed and it is evaluated that URANS holds promise to be the industrial standard in nuclear engineering applications that do not involve buoyancy. The codes employed are STAR-CD 3.26 and 4.06. (author)
Hydraulic characteristics of HANARO fuel bundles
Energy Technology Data Exchange (ETDEWEB)
Cho, S; Chung, H J; Chun, S Y; Yang, S K; Chung, M K [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1998-12-31
This paper presents the hydraulic characteristics measured by using LDV (Laser Doppler Velocimetry) in subchannels of HANARO, KAERI research reactor, fuel bundle. The fuel bundle consists of 18 axially finned rods with 3 spacer grids, which are arranged in cylindrical configuration. The effects of the spacer grids on the turbulent flow were investigated by the experimental results. Pressure drops for each component of the fuel bundle were measured, and the friction factors of fuel bundle and loss coefficients for the spacer grids were estimated from the measured pressure drops. Implications regarding the turbulent thermal mixing were discussed. Vibration test results measured by using laser vibrometer were presented. 9 refs., 12 figs. (Author)
Hydraulic characteristics of HANARO fuel bundles
Energy Technology Data Exchange (ETDEWEB)
Cho, S.; Chung, H. J.; Chun, S. Y.; Yang, S. K.; Chung, M. K. [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1997-12-31
This paper presents the hydraulic characteristics measured by using LDV (Laser Doppler Velocimetry) in subchannels of HANARO, KAERI research reactor, fuel bundle. The fuel bundle consists of 18 axially finned rods with 3 spacer grids, which are arranged in cylindrical configuration. The effects of the spacer grids on the turbulent flow were investigated by the experimental results. Pressure drops for each component of the fuel bundle were measured, and the friction factors of fuel bundle and loss coefficients for the spacer grids were estimated from the measured pressure drops. Implications regarding the turbulent thermal mixing were discussed. Vibration test results measured by using laser vibrometer were presented. 9 refs., 12 figs. (Author)
In-pool damaged fuel bundle recovery
International Nuclear Information System (INIS)
Piascik, T.G.; Patenaude, R.S.
1988-01-01
While preparing to rerack the Oyster Creek Nuclear Generating Station, GPU Nuclear had need to move a damaged fuel bundle. This bundle had no upper tie plate and could not be moved in the normal manner. GPU Nuclear formed a small, dedicated project team to disassemble, package and move this damaged bundle. The team was composed of key personnel from GPU Nuclear Fuels Projects, OCNGS Operations and Proto-Power / Bisco, a specialty contractor who has fuel bundle reconstitution and rod consolidation experience, remote tooling, underwater video systems and experienced technicians. Proven tooling, clear procedures and a simple approach were important, but the key element was the spirit of teamwork and leadership exhibited by the people involved
Uwaba, Tomoyuki; Ito, Masahiro; Nemoto, Junichi; Ichikawa, Shoichi; Katsuyama, Kozo
2014-09-01
The BAMBOO computer code was verified by results for the out-of-pile bundle compression test with large diameter pin bundle deformation under the bundle-duct interaction (BDI) condition. The pin diameters of the examined test bundles were 8.5 mm and 10.4 mm, which are targeted as preliminary fuel pin diameters for the upgraded core of the prototype fast breeder reactor (FBR) and for demonstration and commercial FBRs studied in the FaCT project. In the bundle compression test, bundle cross-sectional views were obtained from X-ray computer tomography (CT) images and local parameters of bundle deformation such as pin-to-duct and pin-to-pin clearances were measured by CT image analyses. In the verification, calculation results of bundle deformation obtained by the BAMBOO code analyses were compared with the experimental results from the CT image analyses. The comparison showed that the BAMBOO code reasonably predicts deformation of large diameter pin bundles under the BDI condition by assuming that pin bowing and cladding oval distortion are the major deformation mechanisms, the same as in the case of small diameter pin bundles. In addition, the BAMBOO analysis results confirmed that cladding oval distortion effectively suppresses BDI in large diameter pin bundles as well as in small diameter pin bundles.
Energy Technology Data Exchange (ETDEWEB)
Radhakrishnan, B., E-mail: radhakrishnb@ornl.gov; Eisenbach, M.; Burress, T.A.
2017-06-15
Highlights: • Developed new scaling technique for dipole–dipole interaction energy. • Developed new scaling technique for exchange interaction energy. • Used scaling laws to extend atomistic simulations to micrometer length scale. • Demonstrated transition from mono-domain to vortex magnetic structure. • Simulated domain wall width and transition length scale agree with experiments. - Abstract: A new scaling approach has been proposed for the spin exchange and the dipole–dipole interaction energy as a function of the system size. The computed scaling laws are used in atomistic Monte Carlo simulations of magnetic moment evolution to predict the transition from single domain to a vortex structure as the system size increases. The width of a 180° – domain wall extracted from the simulated structures is in close agreement with experimentally values for an F–Si alloy. The transition size from a single domain to a vortex structure is also in close agreement with theoretically predicted and experimentally measured values for Fe.
HLM fuel pin bundle experiments in the CIRCE pool facility
Energy Technology Data Exchange (ETDEWEB)
Martelli, Daniele, E-mail: daniele.martelli@ing.unipi.it [University of Pisa, Department of Civil and Industrial Engineering, Pisa (Italy); Forgione, Nicola [University of Pisa, Department of Civil and Industrial Engineering, Pisa (Italy); Di Piazza, Ivan; Tarantino, Mariano [Italian National Agency for New Technologies, Energy and Sustainable Economic Development, C.R. ENEA Brasimone (Italy)
2015-10-15
Highlights: • The experimental results represent the first set of values for LBE pool facility. • Heat transfer is investigated for a 37-pin electrical bundle cooled by LBE. • Experimental data are presented together with a detailed error analysis. • Nu is computed as a function of the Pe and compared with correlations. • Experimental Nu is about 25% lower than Nu derived from correlations. - Abstract: Since Lead-cooled Fast Reactors (LFR) have been conceptualized in the frame of GEN IV International Forum (GIF), great interest has focused on the development and testing of new technologies related to HLM nuclear reactors. In this frame the Integral Circulation Experiment (ICE) test section has been installed into the CIRCE pool facility and suitable experiments have been carried out aiming to fully investigate the heat transfer phenomena in grid spaced fuel pin bundles providing experimental data in support of European fast reactor development. In particular, the fuel pin bundle simulator (FPS) cooled by lead bismuth eutectic (LBE), has been conceived with a thermal power of about 1 MW and a uniform linear power up to 25 kW/m, relevant values for a LFR. It consists of 37 fuel pins (electrically simulated) placed on a hexagonal lattice with a pitch to diameter ratio of 1.8. The FPS was deeply instrumented by several thermocouples. In particular, two sections of the FPS were instrumented in order to evaluate the heat transfer coefficient along the bundle as well as the cladding temperature in different ranks of sub-channels. Nusselt number in the central sub-channel was therefore calculated as a function of the Peclet number and the obtained results were compared to Nusselt numbers obtained from convective heat transfer correlations available in literature on Heavy Liquid Metals (HLM). Results reported in the present work, represent the first set of experimental data concerning fuel pin bundle behaviour in a heavy liquid metal pool, both in forced and
Anatomic Double-bundle ACL Reconstruction
Schreiber, Verena M.; van Eck, Carola F.; Fu, Freddie H.
2010-01-01
Rupture of the anterior cruciate ligament (ACL) is one of the most frequent forms of knee trauma. The traditional surgical treatment for ACL rupture is single-bundle reconstruction. However, during the past few years there has been a shift in interest toward double-bundle reconstruction to closely
Output commitment through product bundling : Experimental evidence
Hinloopen, Jeroen; Mueller, Wieland; Normann, Hans-Theo
We analyze the impact of product bundling in experimental markets. One firm has monopoly power in a first market but competes with another firm la Cournot in a second market. We compare treatments where the multi-product firm (i) always bundles, (ii) never bundles, and (iii) chooses whether to
International Nuclear Information System (INIS)
Fogarty, Aoife C.; Potestio, Raffaello; Kremer, Kurt
2015-01-01
A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations
Energy Technology Data Exchange (ETDEWEB)
Fogarty, Aoife C., E-mail: fogarty@mpip-mainz.mpg.de; Potestio, Raffaello, E-mail: potestio@mpip-mainz.mpg.de; Kremer, Kurt, E-mail: kremer@mpip-mainz.mpg.de [Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz (Germany)
2015-05-21
A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations.
FLECHT-SEASET 21-rod bundle flow blockage heat transfer during reflood
International Nuclear Information System (INIS)
Loftus, M.; Hochreiter, L.; Lee, N.
1983-01-01
The effect of various flow blockage shapes and distributions during a PWR reflood was investigated using six 21-rod bundles with full length, internally heated, cosine power-shaped electrical rods. The flow blockage shapes, simulating the fuel rod clad ballooning, were made of thin-wall stainless steel tubes hydroformed into a short, concentric shape and along, nonconcentric shape. The blockage sleeves were distributed both coplanar, with all sleeves located at the same elevation, and non-coplanar. The initial and boundary conditions were varied to include parametric effects of pressure, inlet water temperature, and primarily, flooding rate. The initial mid-plane rod temperature was 871 0 C (1600 0 F) in all tests. Rod and vapor temperature measurements were made throughout the rod bundle with emphasis on the blockage region. The rod heat transfer downstream of the blockage was found to be greater for rods in a blocked bundle than for similar rods in an unblocked bundle. The heat transfer improvement decreases both with time after flood initiation and as the distance increased downstream of the blockage. The improvement in the heat transfer is attributed primarily to the breakup of the water droplets entrained in the steam flow. The smaller droplets subsequently evaporate and desuperheat the steam, which then improves the heat transfer between the rods and the steam in and downstream of the blockage zone
ACM Bundles on Del Pezzo surfaces
Directory of Open Access Journals (Sweden)
Joan Pons-Llopis
2009-11-01
Full Text Available ACM rank 1 bundles on del Pezzo surfaces are classified in terms of the rational normal curves that they contain. A complete list of ACM line bundles is provided. Moreover, for any del Pezzo surface X of degree less or equal than six and for any n ≥ 2 we construct a family of dimension ≥ n − 1 of non-isomorphic simple ACM bundles of rank n on X.
Bundling and mergers in energy markets
International Nuclear Information System (INIS)
Granier, Laurent; Podesta, Marion
2010-01-01
Does bundling trigger mergers in energy industries? We observe mergers between firms belonging to various energy markets, for instance between gas and electricity providers. These mergers enable firms to bundle. We consider two horizontally differentiated markets. In this framework, we show that bundling strategies in energy markets create incentives to form multi-market firms in order to supply bi-energy packages. Moreover, we find that this type of merger is detrimental to social welfare. (author)
Paredes, Ricardo; Fariñas-Sánchez, Ana Isabel; Medina-Rodrı Guez, Bryan; Samaniego, Samantha; Aray, Yosslen; Álvarez, Luis Javier
2018-03-06
The process of equilibration of the tetradecane-water interface in the presence of sodium hexadecane-benzene sulfonate is studied using intensive atomistic molecular dynamics simulations. Starting as an initial point with all of the surfactants at the interface, it is obtained that the equilibration time of the interface (several microseconds) is orders of magnitude higher than previously reported simulated times. There is strong evidence that this slow equilibration process is due to the aggregation of surfactants molecules on the interface. To determine this fact, temporal evolution of interfacial tension and interfacial formation energy are studied and their temporal variations are correlated with cluster formation. To study cluster evolution, the mean cluster size and the probability that a molecule of surfactant chosen at random is free are obtained as a function of time. Cluster size distribution is estimated, and it is observed that some of the molecules remain free, whereas the rest agglomerate. Additionally, the temporal evolution of the interfacial thickness and the structure of the surfactant molecules on the interface are studied. It is observed how this structure depends on whether the molecules agglomerate or not.
International Nuclear Information System (INIS)
Dubacq, B.
2008-12-01
suggest several improvements to these methods. We used atomistic simulation to calculate the mixing enthalpy along two solid solutions binaries of interest in low-temperature petrology. Results are in agreement with observations in natural systems and confirm the importance of hydration in clay minerals stability. (author)
3D atomistic studies of fatigue behaviour of edge crack (0 0 1) in bcc iron loaded in mode i and II
Czech Academy of Sciences Publication Activity Database
Machová, Anna; Pokluda, J.; Uhnáková, Alena; Hora, Petr
2014-01-01
Roč. 66, September (2014), s. 11-19 ISSN 0142-1123 R&D Projects: GA ČR(CZ) GAP108/10/0698 Institutional support: RVO:61388998 Keywords : fatigue crack growth * bcc iron * 3D atomistic simulations * molecular dynamics Subject RIV: JQ - Machines ; Tools Impact factor: 2.275, year: 2014 www.elsevier.com/locate/ijfatigue
Computational imaging through a fiber-optic bundle
Lodhi, Muhammad A.; Dumas, John Paul; Pierce, Mark C.; Bajwa, Waheed U.
2017-05-01
Compressive sensing (CS) has proven to be a viable method for reconstructing high-resolution signals using low-resolution measurements. Integrating CS principles into an optical system allows for higher-resolution imaging using lower-resolution sensor arrays. In contrast to prior works on CS-based imaging, our focus in this paper is on imaging through fiber-optic bundles, in which manufacturing constraints limit individual fiber spacing to around 2 μm. This limitation essentially renders fiber-optic bundles as low-resolution sensors with relatively few resolvable points per unit area. These fiber bundles are often used in minimally invasive medical instruments for viewing tissue at macro and microscopic levels. While the compact nature and flexibility of fiber bundles allow for excellent tissue access in-vivo, imaging through fiber bundles does not provide the fine details of tissue features that is demanded in some medical situations. Our hypothesis is that adapting existing CS principles to fiber bundle-based optical systems will overcome the resolution limitation inherent in fiber-bundle imaging. In a previous paper we examined the practical challenges involved in implementing a highly parallel version of the single-pixel camera while focusing on synthetic objects. This paper extends the same architecture for fiber-bundle imaging under incoherent illumination and addresses some practical issues associated with imaging physical objects. Additionally, we model the optical non-idealities in the system to get lower modelling errors.
Hydrodynamic behavior of a bare rod bundle
International Nuclear Information System (INIS)
Bartzis, J.G.; Todreas, N.E.
1977-06-01
The temperature distribution within the rod bundle of a nuclear reactor is of major importance in nuclear reactor design. However temperature information presupposes knowledge of the hydrodynamic behavior of the coolant which is the most difficult part of the problem due to complexity of the turbulence phenomena. In the present work a 2-equation turbulence model--a strong candidate for analyzing actual three dimensional turbulent flows--has been used to predict fully developed flow of infinite bare rod bundle of various aspect ratios (P/D). The model has been modified to take into account anisotropic effects of eddy viscosity. Secondary flow calculations have been also performed although the model seems to be too rough to predict the secondary flow correctly. Heat transfer calculations have been performed to confirm the importance of anisotropic viscosity in temperature predictions. All numerical calculations for flow and heat have been performed by two computer codes based on the TEACH code. Experimental measurements of the distribution of axial velocity, turbulent axial velocity, turbulent kinetic energy and radial Reynolds stresses were performed in the developing and fully developed regions. A 2-channel Laser Doppler Anemometer working on the Reference mode with forward scattering was used to perform the measurements in a simulated interior subchannel of a triangular rod array with P/D = 1.124. Comparisons between the analytical results and the results of this experiment as well as other experimental data in rod bundle array available in literature are presented. The predictions are in good agreement with the results for the high Reynolds numbers
Alexiadis, Orestis; Daoulas, Kostas Ch; Mavrantzas, Vlasis G
2008-01-31
A new Monte Carlo algorithm is presented for the simulation of atomistically detailed alkanethiol self-assembled monolayers (R-SH) on a Au(111) surface. Built on a set of simpler but also more complex (sometimes nonphysical) moves, the new algorithm is capable of efficiently driving all alkanethiol molecules to the Au(111) surface, thereby leading to full surface coverage, irrespective of the initial setup of the system. This circumvents a significant limitation of previous methods in which the simulations typically started from optimally packed structures on the substrate close to thermal equilibrium. Further, by considering an extended ensemble of configurations each one of which corresponds to a different value of the sulfur-sulfur repulsive core potential, sigmass, and by allowing for configurations to swap between systems characterized by different sigmass values, the new algorithm can adequately simulate model R-SH/Au(111) systems for values of sigmass ranging from 4.25 A corresponding to the Hautman-Klein molecular model (J. Chem. Phys. 1989, 91, 4994; 1990, 93, 7483) to 4.97 A corresponding to the Siepmann-McDonald model (Langmuir 1993, 9, 2351), and practically any chain length. Detailed results are presented quantifying the efficiency and robustness of the new method. Representative simulation data for the dependence of the structural and conformational properties of the formed monolayer on the details of the employed molecular model are reported and discussed; an investigation of the variation of molecular organization and ordering on the Au(111) substrate for three CH3-(CH2)n-SH/Au(111) systems with n=9, 15, and 21 is also included.
Development of TRACG02MODT1 for whole bundle simulation
International Nuclear Information System (INIS)
Ono, H.; Mototani, A.; Kawamura, S.; Abe, N.; Takeuchi, Y.
2004-01-01
In order to secure fuel integrity, BWR cores are designed to avoid the onset of boiling transition (BT) inside the fuel assembly that leads to excessive rise in fuel cladding temperatures due to deteriorated heat transfer even in the case of such events as may be encountered more than once in the lifetime of a plant, that is, 'Anticipated Operational Occurrences (AOOs)'. The post-BT standard is a new fuel integrity standard that allows temporary BT condition in the evaluation for BWR AOOs in Japan. This post-BT standard enables not only reasonable assessment of the fuel integrity in which post- BT condition is reached but also the reuse of a fuel assembly which has temporarily experienced post-BT condition, if it actually occurred. As a consequence, the post-BT standard is expected to provide an effective measure for rational enhancement of fuel design and expansion of operational margin. It is important to identify which fuel assemblies and which axial, radial positions of fuel rods have temporarily experienced post-BT condition and to evaluate how high the fuel cladding temperature rose and how long the dryout period continued. A new evaluation method for a detailed BWR core thermal-hydraulic analysis based on Japanese post-BT standard has been developed and applied to the evaluation of post-BT standard during the actual BWR plant AOOs. The whole bundle simulation methods by TRACG02modT1 coupled with post-BT evaluation model can identify fuel assembly, fuel rod inside fuel assembly, and axial location of fuel rod where BT has been experienced, and also judge whether or not Japanese post-BT standard for the integrity of fuel assembly and the capability of reusing a fuel assembly is satisfied
Donagi, Ron; Pantev, Tony; Waldram, Dan; Donagi, Ron; Ovrut, Burt; Pantev, Tony; Waldram, Dan
2002-01-01
We describe a family of genus one fibered Calabi-Yau threefolds with fundamental group ${\\mathbb Z}/2$. On each Calabi-Yau $Z$ in the family we exhibit a positive dimensional family of Mumford stable bundles whose symmetry group is the Standard Model group $SU(3)\\times SU(2)\\times U(1)$ and which have $c_{3} = 6$. We also show that for each bundle $V$ in our family, $c_{2}(Z) - c_{2}(V)$ is the class of an effective curve on $Z$. These conditions ensure that $Z$ and $V$ can be used for a phenomenologically relevant compactification of Heterotic M-theory.
Directory of Open Access Journals (Sweden)
Sandra Umeda Sasaki
2008-01-01
Full Text Available INTRODUCTION: Anterior cruciate ligament ruptures are frequent, especially in sports. Surgical reconstruction with autologous grafts is widely employed in the international literature. Controversies remain with respect to technique variations as continuous research for improvement takes place. One of these variations is the anatomical double bundle technique, which is performed instead of the conventional single bundle technique. More recently, there has been a tendency towards positioning the two bundles through double bone tunnels in the femur and tibia (anatomical reconstruction. OBJECTIVES: To compare, through biomechanical tests, the practice of anatomical double bundle anterior cruciate ligament reconstruction with a patellar graft to conventional single bundle reconstruction with the same amount of patellar graft in a paired experimental cadaver study. METHODS: Nine pairs of male cadaver knees ranging in age from 44 to 63 years were randomized into two groups: group A (single bundle and group B (anatomical reconstruction. Each knee was biomechanically tested under three conditions: intact anterior cruciate ligament, reconstructed anterior cruciate ligament, and injured anterior cruciate ligament. Maximum anterior dislocation, rigidity, and passive internal tibia rotation were recorded with knees submitted to a 100 N horizontal anterior dislocation force applied to the tibia with the knees at 30, 60 and 90 degrees of flexion. RESULTS: There were no differences between the two techniques for any of the measurements by ANOVA tests. CONCLUSION: The technique of anatomical double bundle reconstruction of the anterior cruciate ligament with bone-patellar tendon-bone graft has a similar biomechanical behavior with regard to anterior tibial dislocation, rigidity, and passive internal tibial rotation.
Reduction of symplectic principal R-bundles
International Nuclear Information System (INIS)
Lacirasella, Ignazio; Marrero, Juan Carlos; Padrón, Edith
2012-01-01
We describe a reduction process for symplectic principal R-bundles in the presence of a momentum map. These types of structures play an important role in the geometric formulation of non-autonomous Hamiltonian systems. We apply this procedure to the standard symplectic principal R-bundle associated with a fibration π:M→R. Moreover, we show a reduction process for non-autonomous Hamiltonian systems on symplectic principal R-bundles. We apply these reduction processes to several examples. (paper)
Bundles of C*-categories and duality
Vasselli, Ezio
2005-01-01
We introduce the notions of multiplier C*-category and continuous bundle of C*-categories, as the categorical analogues of the corresponding C*-algebraic notions. Every symmetric tensor C*-category with conjugates is a continuous bundle of C*-categories, with base space the spectrum of the C*-algebra associated with the identity object. We classify tensor C*-categories with fibre the dual of a compact Lie group in terms of suitable principal bundles. This also provides a classification for ce...
Study of plasticity in metals by numerical simulations
International Nuclear Information System (INIS)
Clouet, E.
2013-01-01
We present a study of the plastic behaviour in metals based on the modelling of dislocation properties. Different simulation tools have been used and developed to study plasticity in structural materials, in particular metals used in the nuclear industry. In iron or zirconium alloys, plasticity is controlled at low temperature by the glide of screw dislocations. Atomistic simulations can be used to model dislocation core properties and thus to obtain a better knowledge of the mechanisms controlling dislocation glide. Such atomistic simulations need nevertheless some special care because of the long range elastic field induced by the dislocations. We have therefore developed a modelling approach relying both on atomistic simulations, using either empirical interatomic potentials or ab initio calculations, and on elasticity theory. Such an approach has been used to obtain dislocation intrinsic core properties. These simulations allowed us to describe, in iron, the variations of these core properties with the dislocation character. In zirconium, we could identity the origin of the high lattice friction and obtain a better understanding of the competition between the different glide systems. At high temperature, dislocations do not only glide but can also cross-slip or climb. This leads to a motion of the dislocations out of their glide plane which needs to be considered when modelling the plastic flow. We performed a study of dislocation climb at different scales, leading to the implementation of a dislocation climb model in dislocation dynamics simulations. (author) [fr
Evaluating big deal journal bundles.
Bergstrom, Theodore C; Courant, Paul N; McAfee, R Preston; Williams, Michael A
2014-07-01
Large commercial publishers sell bundled online subscriptions to their entire list of academic journals at prices significantly lower than the sum of their á la carte prices. Bundle prices differ drastically between institutions, but they are not publicly posted. The data that we have collected enable us to compare the bundle prices charged by commercial publishers with those of nonprofit societies and to examine the types of price discrimination practiced by commercial and nonprofit journal publishers. This information is of interest to economists who study monopolist pricing, librarians interested in making efficient use of library budgets, and scholars who are interested in the availability of the work that they publish.
Dimensional measurement of fresh fuel bundle for CANDU reactor
International Nuclear Information System (INIS)
Jo, Chang Keun; Cho, Moon Sung; Suk, Ho Chun; Koo, Dae Seo; Jun, Ji Su; Jung, Jong Yeob
2005-01-01
This report describes the results of the dimensional measurement of fresh fuel bundles for the CANDU reactor in order to estimate the integrity of fuel bundle in two-phase flow in the CANDU-6 fuel channel. The dimensional measurements of fuel bundles are performed by using the 'CANDU Fuel In-Bay Inspection and Dimensional Measurement System', which was developed by this project. The dimensional measurements are done from February 2004 to March 2004 in the CANDU fuel storage of KNFC for the 36 fresh fuel bundles, which are produced by KNFC and are waiting for the delivery to the Wolsong-3 plant. The detail items of dimensional measurements are included fuel rod and bearing pad profiles of the outer ring in fuel bundle, diameter of fuel bundle, bowing of fuel bundle, fuel rod length, and surface profile of end plate profile. The measurement data will be compared with those of the post-irradiated bundles cooled in Wolsong-3 NPP spent fuel pool by using the same bundles and In-Bay Measurement System. So, this analysis of data will be applied for the evaluation of fuel bundle integrity in two-phase flow of the CANDU-6 fuel channel
Sasakian and Parabolic Higgs Bundles
Biswas, Indranil; Mj, Mahan
2018-03-01
Let M be a quasi-regular compact connected Sasakian manifold, and let N = M/ S 1 be the base projective variety. We establish an equivalence between the class of Sasakian G-Higgs bundles over M and the class of parabolic (or equivalently, ramified) G-Higgs bundles over the base N.
Bundles over Quantum RealWeighted Projective Spaces
Directory of Open Access Journals (Sweden)
Tomasz Brzeziński
2012-09-01
Full Text Available The algebraic approach to bundles in non-commutative geometry and the definition of quantum real weighted projective spaces are reviewed. Principal U(1-bundles over quantum real weighted projective spaces are constructed. As the spaces in question fall into two separate classes, the negative or odd class that generalises quantum real projective planes and the positive or even class that generalises the quantum disc, so do the constructed principal bundles. In the negative case the principal bundle is proven to be non-trivial and associated projective modules are described. In the positive case the principal bundles turn out to be trivial, and so all the associated modules are free. It is also shown that the circle (coactions on the quantum Seifert manifold that define quantum real weighted projective spaces are almost free.
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)
Post test investigation of the bundle test ESBU-1
International Nuclear Information System (INIS)
Hagen, S.; Kapulla, H.; Malauschek, H.; Wallenfels, K.P.; Buescher, B.J.
1986-08-01
This KfK report describes the post test investigation of bundle experiment ESBU-1. ESBU-1 was the first of two bundle tests on the temperature escalation of Zircaloy clad fuel rods. The investigation of the temperature escalation is part of the program of out-of-pile experiments performed within the frame work of the PNS - Severe Fuel Damage program. The bundle was composed of a 3x3 fuel rod array of our fuel rod simulators (control tungsten heater, UO 2 -ring pellet and Zircaloy cladding). The length was 0.4 meter. After the test the bundle was embedded in epoxy and cut by a diamant saw. The cross sections are investigated by metallographic, SEM and EMP examinations. The results of these examinations are in good agreement with the seperate effects tests investigation of the PNS SFD-Program and inpile experiments of the Power Burst Facility. The investigations show that liquid Zircaloy dissolves UO 2 by taking away the oxygen from the oxide. Depending on the overall oxygen content the (U,Zr,O)-melt forms at refreezing a) three phases (low oxygen content): metallic α-Zry(U), a uranium-rich metallic (U,Zr)alloy, and a (U,Zr)O 2 mixed oxide, or b) two phases (high oxygen content): α-Zr(O) and the (U,Zr)O 2 mixed oxide. c) In melt regions where the local oxidation was very severe, such as in steam contact, only the (U,Zr)O 2 mixed oxide is formed already at test temperature. Also ZrO 2 formed during the initial time of the test is dissolved by the melt. (orig.) [de
Performance assessment of the RANS turbulence models in nuclear fuel rod bundles
International Nuclear Information System (INIS)
In, Wang Kee; Chun, Tae Hyun; Oh, Dong Seok; Shin, Chang Hwan
2005-02-01
The three experiments for turbulent flow in a rod bundle geometry were simulated in this CFD analysis using various RANS models. The CFD predictions were compared with the experimental and DNS results. The RANS models used here are the nonlinear quadratic/cubic κ-ε models and the second-order closure models (SSG, LRR, RSM-ω). The anisotropic models predicted the secondary flow and showed a significantly improved agreement with the measurements from the standard κ-ε model. In particular, the SSG model resulted in the best performance showing the closest agreement with the experimental results. However, the RANS models could not predict the very high anisotropy observed in a rod bundle with a small pitch-to-diameter ratio
Numerical Simulation for Frictional Loss and Local Loss of a 5*5 SMART Rod Bundle
International Nuclear Information System (INIS)
Park, Jong-Pil; Kim, Seong Jin; Kwon, Hyuk; Seo, Kyong-Won; Hwang, Dae-Hyun
2014-01-01
The results showed good agreement with experimental data and/or reasonable values. However, these results were dependent on computational meshes and turbulence models and it still remains important issues in CFD analysis. The aim of present work is to assess the pressure drop in a 5*5 SMART rod bundle using 3D CFD code with various computational meshes and turbulence models. In the present work, 3D CFD code was utilized to investigate pressure drop in a SMART 5*5 rod bundle. The predicted pressure drop was strongly dependent with computational meshes and turbulence models. Based on CFD results in this study, least five of six meshes within the subchannel gap are required to get reliable result which is insensitive to the number of meshes. The friction factor predicted by k - ε model is good agreement with McAdams's correlation while SST model overestimate McAdams's correlation. However, it is difficult to judge performance of turbulence model because of lock of experimental data for a 5*5 SMART bare rod bundle. For nominal condition (Re-194,000) of SMART, SST model predict k-factor of MV and IFM grid as 1.304 and 0.748, respectively. This value is reasonable as compared with designed k-factor, 1.320 and 0.78
Fuel temperature characteristics of the 37-element and CANFLEX fuel bundle
International Nuclear Information System (INIS)
Bae, Jun Ho; Rho, Gyu Hong; Park, Joo Hwan
2009-10-01
This report describes the fuel temperature characteristics of CANFLEX fuel bundles and 37-element fuel bundles for a different burnup of fuel. The program was consisted for seeking the fuel temperature of fuel bundles of CANFLEX fuel bundles and 37-element fuel bundles by using the method in NUCIRC. Fuel temperature has an increasing pattern with the burnup of fuel for CANFLEX fuel bundles and 37-element fuel bundles. For all the case of burnup, the fuel temperature of CANFLEX fuel bundles has a lower value than that of 37-element fuel bundles. Especially, for the high power channel, the CANFLEX fuel bundles show a lower fuel temperature as much as about 75 degree, and the core averaged fuel temperature has a lower fuel temperature of about 50 degree than that of 37-element fuel bundles. The lower fuel temperature of CANFLEX fuel bundles is expected to enhance the safety by reducing the fuel temperature coefficient. Finally, for each burnup of CANFLEX fuel bundles and 37-element fuel bundles, the equation was present for predicting the fuel temperature of a bundle in terms of a coolant temperature and bundle power
Catastrophic Failure and Critical Scaling Laws of Fiber Bundle Material
Directory of Open Access Journals (Sweden)
Shengwang Hao
2017-05-01
Full Text Available This paper presents a spring-fiber bundle model used to describe the failure process induced by energy release in heterogeneous materials. The conditions that induce catastrophic failure are determined by geometric conditions and energy equilibrium. It is revealed that the relative rates of deformation of, and damage to the fiber bundle with respect to the boundary controlling displacement ε0 exhibit universal power law behavior near the catastrophic point, with a critical exponent of −1/2. The proportion of the rate of response with respect to acceleration exhibits a linear relationship with increasing displacement in the vicinity of the catastrophic point. This allows for the prediction of catastrophic failure immediately prior to failure by extrapolating the trajectory of this relationship as it asymptotes to zero. Monte Carlo simulations are completed and these two critical scaling laws are confirmed.
International Nuclear Information System (INIS)
Mur, J.; Larrauri, D.
1998-07-01
Computer simulation of flow in configurations close to pressurized water reactor (PWR) geometry is of great interest for Electricite de France (EDF). Although simulation of the flow through a whole PWR core with an all purpose CFD-code is not yet achievable, such a tool cna be quite useful to perform numerical experiments in order to try and improve the modeling introduced in computer codes devoted to reactor core thermal-hydraulic analysis. Further to simulation in small bare rod bundle configurations, the present study is focused on the simulation, with CFD-code ESTET and PWR core code THYC, of the flow in the experimental configuration VATICAN-1. ESTET simulation results are compared on the one hand to local velocity and concentration measurements, on the other hand with subchannel averaged values calculated by THYC. As far as the comparison with measurements is concerned, ESTET results are quite satisfactory relatively to available experimental data and their uncertainties. The effect of spacer grids and the prediction of the evolution of an unbalanced velocity profile seem to be correctly treated. As far as the comparison with THYC subchannel averaged values is concerned, the difficulty of a direct comparison between subchannel averaged and local values is pointed out. ESTET calculated local values are close to experimental local values. ESTET subchannel averaged values are also close to THYC calculation results. Thus, THYC results are satisfactory whereas their direct comparison to local measurements could show some disagreement. (author)
Episodic payments (bundling): PART I.
Jacofsky, D J
2017-10-01
Episodic, or bundled payments, is a concept now familiar to most in the healthcare arena, but the models are often misunderstood. Under a traditional fee-for-service model, each provider bills separately for their services which creates financial incentives to maximise volumes. Under a bundled payment, a single entity, often referred to as a convener (maybe the hospital, the physician group, or a third party) assumes the risk through a payer contract for all services provided within a defined episode of care, and receives a single (bundled) payment for all services provided for that episode. The time frame around the intervention is variable, but defined in advance, as are included and excluded costs. Timing of the actual payment in a bundle may either be before the episode occurs (prospective payment model), or after the end of the episode through a reconciliation (retrospective payment model). In either case, the defined costs over the defined time frame are borne by the convener. Cite this article: Bone Joint J 2017;99-B:1280-5. ©2017 The British Editorial Society of Bone & Joint Surgery.
International Nuclear Information System (INIS)
Avramova, Maria
2011-01-01
Understanding the impact of the spacer grids on the reactor core thermal-hydraulics involves experimental mockup tests, numerical simulations, and development of reliable empirical or semi-empirical models. The state-of-the-art in modeling spacer effects on the thermal-hydraulic performance of the flow in Light Water Reactor (LWR) rod bundles employs numerical experiments by means of Computational Fluid Dynamics (CFD) calculations. The capabilities of the CFD codes are usually being validated against mock-up tests. Once validated, the CFD predictions can be used for improvement and development of more sophisticated models of the subchannel codes. Because of the involved computational cost, CFD codes can not be yet efficiently utilized for full bundle predictions, while advanced subchannel codes are a powerful tool for LWR safety and design analyses. Subchannel analyses are used for whole LWR core evaluations with relatively short CPU times and reasonable computer resources. The objectives of the presented work were to develop, implement, and qualify an innovative spacer grid model utilizing the Computational Fluid Dynamics within a framework of an efficient subchannel analysis tool. A methodology was developed for off-line coupling between the CFD code STAR-CD and the subchannel code CTF. The developed coupling scheme is flexible in axial mesh overlays. It was developed to be easily adapted to any pair of a CFD and a subchannel code. Separate modeling of the spacer grid effects on the diffusive and on the convective processes was implemented and successfully validated against experimental data. (author)
International Nuclear Information System (INIS)
Yi, Peng; Cammarata, Robert C.; Falk, Michael L.
2016-01-01
Dislocation mobility in a solid solution was studied using atomistic simulations of an Mg/Al system. The critical resolved shear stress (CRSS) for the dislocations on the basal plane was calculated at temperatures from 0 K to 500 K with solute concentrations from 0 to 7 at%, and with four different strain rates. Solute hardening of the CRSS is decomposed into two contributions: one scales with c 2/3 , where c is the solute concentration, and the other scales with c 1 . The former was consistent with the Labusch model for local solute obstacles, and the latter was related to the athermal plateau stress due to the long range solute effect. A thermo-mechanical model was then used to analyze the temperature and strain rate dependences of the CRSS, and it yielded self-consistent and realistic results. The scaling laws were confirmed and the thermo-mechanical model was successfully parameterized using experimental measurements of the CRSS for Mg/Al alloys under quasi-static conditions. The predicted strain rate sensitivity from the experimental measurements of the CRSS is in reasonable agreement with separate mechanical tests. The concentration scaling and the thermo-mechanical relationships provide a potential tool to analytically relate the structural and thermodynamic parameters on the microscopic level with the macroscopic mechanical properties arising from dislocation mediated deformation.
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
Local thermal-hydraulic behaviour in tight 7-rod bundles
International Nuclear Information System (INIS)
Cheng, X.; Yu, Y.Q.
2009-01-01
Advanced water-cooled reactor concepts with tight lattices have been proposed worldwide to improve the fuel utilization and the economic competitiveness. In the present work, experimental investigations were performed on thermal-hydraulic behaviour in tight hexagonal 7-rod bundles under both single-phase and two-phase conditions. Freon-12 was used as working fluid due to its convenient operating parameters. Tests were carried out under both single-phase and two-phase flow conditions. Rod surface temperatures are measured at a fixed axial elevation and in various circumferential positions. Test data with different radial power distributions are analyzed. Measured surface temperatures of unheated rods are used for the assessment of and comparison with numerical codes. In addition, numerical simulation using sub-channel analysis code MATRA and the computational fluid dynamics (CFD) code ANSYS-10 is carried out to understand the experimental data and to assess the validity of these codes in the prediction of flow and heat transfer behaviour in tight rod bundle geometries. Numerical results are compared with experimental data. A good agreement between the measured temperatures on the unheated rod surface and the CFD calculation is obtained. Both sub-channel analysis and CFD calculation indicates that the turbulent mixing in the tight rod bundle is significantly stronger than that computed with a well established correlation.
Annular burnout data from rod-bundle experiments
International Nuclear Information System (INIS)
Yoder, G.L.; Morris, D.G.; Mullins, C.B.
1983-01-01
Burnout data for annular flow in a rod bundle are presented for both transient and steady-state conditions. Tests were performed at the Oak Ridge National Laboratory in the Thermal Hydraulic Test Facility (THTF), a pressurized-water loop containing an electrically heated 64-rod bundle. The bundle configuration is typical of later generation pressurized-water reactors with 17 x 17 fuel arrays. Both axial and radial power profiles are flat. All experiments were carried out in upflow with subcooled inlet conditions, insuring accurate flow measurement. Conditions within the bundle were typical of those which could be encountered during a nuclear reactor loss-of-coolant accident
Berendsen, Herman J. C.
2004-06-01
The simulation of physical systems requires a simplified, hierarchical approach which models each level from the atomistic to the macroscopic scale. From quantum mechanics to fluid dynamics, this book systematically treats the broad scope of computer modeling and simulations, describing the fundamental theory behind each level of approximation. Berendsen evaluates each stage in relation to its applications giving the reader insight into the possibilities and limitations of the models. Practical guidance for applications and sample programs in Python are provided. With a strong emphasis on molecular models in chemistry and biochemistry, this book will be suitable for advanced undergraduate and graduate courses on molecular modeling and simulation within physics, biophysics, physical chemistry and materials science. It will also be a useful reference to all those working in the field. Additional resources for this title including solutions for instructors and programs are available online at www.cambridge.org/9780521835275. The first book to cover the wide range of modeling and simulations, from atomistic to the macroscopic scale, in a systematic fashion Providing a wealth of background material, it does not assume advanced knowledge and is eminently suitable for course use Contains practical examples and sample programs in Python
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)
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.
Monoubiquitination Inhibits the Actin Bundling Activity of Fascin.
Lin, Shengchen; Lu, Shuang; Mulaj, Mentor; Fang, Bin; Keeley, Tyler; Wan, Lixin; Hao, Jihui; Muschol, Martin; Sun, Jianwei; Yang, Shengyu
2016-12-30
Fascin is an actin bundling protein that cross-links individual actin filaments into straight, compact, and stiff bundles, which are crucial for the formation of filopodia, stereocillia, and other finger-like membrane protrusions. The dysregulation of fascin has been implicated in cancer metastasis, hearing loss, and blindness. Here we identified monoubiquitination as a novel mechanism that regulates fascin bundling activity and dynamics. The monoubiquitination sites were identified to be Lys 247 and Lys 250 , two residues located in a positive charge patch at the actin binding site 2 of fascin. Using a chemical ubiquitination method, we synthesized chemically monoubiquitinated fascin and determined the effects of monoubiquitination on fascin bundling activity and dynamics. Our data demonstrated that monoubiquitination decreased the fascin bundling EC 50 , delayed the initiation of bundle assembly, and accelerated the disassembly of existing bundles. By analyzing the electrostatic properties on the solvent-accessible surface of fascin, we proposed that monoubiquitination introduced steric hindrance to interfere with the interaction between actin filaments and the positively charged patch at actin binding site 2. We also identified Smurf1 as a E3 ligase regulating the monoubiquitination of fascin. Our findings revealed a previously unidentified regulatory mechanism for fascin, which will have important implications for the understanding of actin bundle regulation under physiological and pathological conditions. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.
Monoubiquitination Inhibits the Actin Bundling Activity of Fascin*
Lin, Shengchen; Lu, Shuang; Mulaj, Mentor; Fang, Bin; Keeley, Tyler; Wan, Lixin; Hao, Jihui; Muschol, Martin; Sun, Jianwei; Yang, Shengyu
2016-01-01
Fascin is an actin bundling protein that cross-links individual actin filaments into straight, compact, and stiff bundles, which are crucial for the formation of filopodia, stereocillia, and other finger-like membrane protrusions. The dysregulation of fascin has been implicated in cancer metastasis, hearing loss, and blindness. Here we identified monoubiquitination as a novel mechanism that regulates fascin bundling activity and dynamics. The monoubiquitination sites were identified to be Lys247 and Lys250, two residues located in a positive charge patch at the actin binding site 2 of fascin. Using a chemical ubiquitination method, we synthesized chemically monoubiquitinated fascin and determined the effects of monoubiquitination on fascin bundling activity and dynamics. Our data demonstrated that monoubiquitination decreased the fascin bundling EC50, delayed the initiation of bundle assembly, and accelerated the disassembly of existing bundles. By analyzing the electrostatic properties on the solvent-accessible surface of fascin, we proposed that monoubiquitination introduced steric hindrance to interfere with the interaction between actin filaments and the positively charged patch at actin binding site 2. We also identified Smurf1 as a E3 ligase regulating the monoubiquitination of fascin. Our findings revealed a previously unidentified regulatory mechanism for fascin, which will have important implications for the understanding of actin bundle regulation under physiological and pathological conditions. PMID:27879315
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
Pierced Lasso Bundles are a new class of knot-like motifs.
Directory of Open Access Journals (Sweden)
Ellinor Haglund
2014-06-01
Full Text Available A four-helix bundle is a well-characterized motif often used as a target for designed pharmaceutical therapeutics and nutritional supplements. Recently, we discovered a new structural complexity within this motif created by a disulphide bridge in the long-chain helical bundle cytokine leptin. When oxidized, leptin contains a disulphide bridge creating a covalent-loop through which part of the polypeptide chain is threaded (as seen in knotted proteins. We explored whether other proteins contain a similar intriguing knot-like structure as in leptin and discovered 11 structurally homologous proteins in the PDB. We call this new helical family class the Pierced Lasso Bundle (PLB and the knot-like threaded structural motif a Pierced Lasso (PL. In the current study, we use structure-based simulation to investigate the threading/folding mechanisms for all the PLBs along with three unthreaded homologs as the covalent loop (or lasso in leptin is important in folding dynamics and activity. We find that the presence of a small covalent loop leads to a mechanism where structural elements slipknot to thread through the covalent loop. Larger loops use a piercing mechanism where the free terminal plugs through the covalent loop. Remarkably, the position of the loop as well as its size influences the native state dynamics, which can impact receptor binding and biological activity. This previously unrecognized complexity of knot-like proteins within the helical bundle family comprises a completely new class within the knot family, and the hidden complexity we unraveled in the PLBs is expected to be found in other protein structures outside the four-helix bundles. The insights gained here provide critical new elements for future investigation of this emerging class of proteins, where function and the energetic landscape can be controlled by hidden topology, and should be take into account in ab initio predictions of newly identified protein targets.
Heat Transfer Analysis in Wire Bundles for Aerospace Vehicles
Rickman, S. L.; Iamello, C. J.
2016-01-01
Design of wiring for aerospace vehicles relies on an understanding of "ampacity" which refers to the current carrying capacity of wires, either, individually or in wire bundles. Designers rely on standards to derate allowable current flow to prevent exceedance of wire temperature limits due to resistive heat dissipation within the wires or wire bundles. These standards often add considerable margin and are based on empirical data. Commercial providers are taking an aggressive approach to wire sizing which challenges the conventional wisdom of the established standards. Thermal modelling of wire bundles may offer significant mass reduction in a system if the technique can be generalized to produce reliable temperature predictions for arbitrary bundle configurations. Thermal analysis has been applied to the problem of wire bundles wherein any or all of the wires within the bundle may carry current. Wire bundles present analytical challenges because the heat transfer path from conductors internal to the bundle is tortuous, relying on internal radiation and thermal interface conductance to move the heat from within the bundle to the external jacket where it can be carried away by convective and radiative heat transfer. The problem is further complicated by the dependence of wire electrical resistivity on temperature. Reduced heat transfer out of the bundle leads to higher conductor temperatures and, hence, increased resistive heat dissipation. Development of a generalized wire bundle thermal model is presented and compared with test data. The steady state heat balance for a single wire is derived and extended to the bundle configuration. The generalized model includes the effects of temperature varying resistance, internal radiation and thermal interface conductance, external radiation and temperature varying convective relief from the free surface. The sensitivity of the response to uncertainties in key model parameters is explored using Monte Carlo analysis.
Single-phase convective heat transfer in rod bundles
International Nuclear Information System (INIS)
Holloway, Mary V.; Beasley, Donald E.; Conner, Michael E.
2008-01-01
The convective heat transfer for turbulent flow through rod bundles representative of nuclear fuel rods used in pressurized water reactors is examined. The rod bundles consist of a square array of parallel rods that are held on a constant pitch by support grids spaced axially along the rod bundle. Split-vane pair support grids, which create swirling flow in the rod bundle, as well as disc and standard support grids are investigated. Single-phase convective heat transfer coefficients are measured for flow downstream of support grids in a rod bundle. The rods are heated using direct resistance heating, and a bulk axial flow of air is used to cool the rods in the rod bundle. Air is used as the working fluid instead of water to reduce the power required to heat the rod bundle. Results indicate heat transfer enhancement for up to 10 hydraulic diameters downstream of the support grids. A general correlation is developed to predict the heat transfer development downstream of support grids. In addition, circumferential variations in heat transfer coefficients result in hot streaks that develop on the rods downstream of split-vane pair support grids
Single-phase convective heat transfer in rod bundles
Energy Technology Data Exchange (ETDEWEB)
Holloway, Mary V. [Mechanical Engineering Department, United States Naval Academy, 590 Holloway Rd., Annapolis, MD 21402 (United States)], E-mail: holloway@usna.edu; Beasley, Donald E. [Mechanical Engineering Department, Clemson University, Clemson, SC 29634 (United States); Conner, Michael E. [Westinghouse Nuclear Fuel, 5801 Bluff Road, Columbia, SC 29250 (United States)
2008-04-15
The convective heat transfer for turbulent flow through rod bundles representative of nuclear fuel rods used in pressurized water reactors is examined. The rod bundles consist of a square array of parallel rods that are held on a constant pitch by support grids spaced axially along the rod bundle. Split-vane pair support grids, which create swirling flow in the rod bundle, as well as disc and standard support grids are investigated. Single-phase convective heat transfer coefficients are measured for flow downstream of support grids in a rod bundle. The rods are heated using direct resistance heating, and a bulk axial flow of air is used to cool the rods in the rod bundle. Air is used as the working fluid instead of water to reduce the power required to heat the rod bundle. Results indicate heat transfer enhancement for up to 10 hydraulic diameters downstream of the support grids. A general correlation is developed to predict the heat transfer development downstream of support grids. In addition, circumferential variations in heat transfer coefficients result in hot streaks that develop on the rods downstream of split-vane pair support grids.
Cost-effectiveness of a central venous catheter care bundle.
Directory of Open Access Journals (Sweden)
Kate A Halton
Full Text Available BACKGROUND: A bundled approach to central venous catheter care is currently being promoted as an effective way of preventing catheter-related bloodstream infection (CR-BSI. Consumables used in the bundled approach are relatively inexpensive which may lead to the conclusion that the bundle is cost-effective. However, this fails to consider the nontrivial costs of the monitoring and education activities required to implement the bundle, or that alternative strategies are available to prevent CR-BSI. We evaluated the cost-effectiveness of a bundle to prevent CR-BSI in Australian intensive care patients. METHODS AND FINDINGS: A Markov decision model was used to evaluate the cost-effectiveness of the bundle relative to remaining with current practice (a non-bundled approach to catheter care and uncoated catheters, or use of antimicrobial catheters. We assumed the bundle reduced relative risk of CR-BSI to 0.34. Given uncertainty about the cost of the bundle, threshold analyses were used to determine the maximum cost at which the bundle remained cost-effective relative to the other approaches to infection control. Sensitivity analyses explored how this threshold alters under different assumptions about the economic value placed on bed-days and health benefits gained by preventing infection. If clinicians are prepared to use antimicrobial catheters, the bundle is cost-effective if national 18-month implementation costs are below $1.1 million. If antimicrobial catheters are not an option the bundle must cost less than $4.3 million. If decision makers are only interested in obtaining cash-savings for the unit, and place no economic value on either the bed-days or the health benefits gained through preventing infection, these cost thresholds are reduced by two-thirds. CONCLUSIONS: A catheter care bundle has the potential to be cost-effective in the Australian intensive care setting. Rather than anticipating cash-savings from this intervention, decision
In-pool damaged fuel bundle recovery
International Nuclear Information System (INIS)
Piascik, T.G.; Patenaude, R.S.
1988-01-01
While preparing to rerack the Oyster Creek Nuclear Generating Station, GPU Nuclear had need to move a damaged fuel bundle. This bundle had no upper tie plate and could not be moved in the normal manner. GPU Nuclear formed a small, dedicated project team to disassemble, package, and move this damaged bundle. The team was composed of key personnel from GPU Nuclear Fuels Projects, OCNGS Operations and Proto-Power/Bisco, a specialty contractor who has fuel bundle reconstitution and rod consolidation experience, remote tooling, underwater video systems and experienced technicians. Proven tooling, clear procedures and a simple approach were important, but the key element was the spirit of teamwork and leadership exhibited by the people involved. In spite of several emergent problems which a task of this nature presents, this small, close knit utility/vendor team completed the work on schedule and within the exposure and cost budgets
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)
Comparison of ASSERT subchannel code with Marviken bundle data
International Nuclear Information System (INIS)
Tahir, A.; Carver, M.B.
1984-04-01
In this paper ASSERT predictions are compared with the Marviken 6-rod bundle and 36+1 rod bundle. The predictions are presented for two experiments in the 6-rod bundle and four experiments in the 36+1 rod bundle. For low inlet subcooling, the void predictions are in good agreement with the experimental data. For high inlet subcooling, however, the agreement is not as good. This is attributed to the fact that in the high inlet subcooling experiments, single phase turbulent mixing plays a more important role in determining flow conditions in the bundle
Atomistic simulation of nanoformed metallic glass
Energy Technology Data Exchange (ETDEWEB)
Wu, Cheng-Da, E-mail: nanowu@cycu.edu.tw
2015-07-15
Highlights: • STZ forms at substrate surface underneath punch. • Atoms underneath punch have higher speeds at larger mold displacement. • Stick-slip phenomenon becomes more obvious with increasing imprint speed. • Great pattern transfer is obtained with unloading at low temperatures. - Abstract: The effects of forming speed and temperature on the forming mechanism and mechanics of Cu{sub 50}Zr{sub 25}Ti{sub 25} metallic glass are studied using molecular dynamics simulations based on the second-moment approximation of the many-body tight-binding potential. These effects are investigated in terms of atomic trajectories, flow field, slip vectors, internal energy, radial distribution function, and elastic recovery of nanoimprint lithography (NIL) patterns. The simulation results show that a shear transformation zone (STZ) forms at the substrate surface underneath the mold during the forming process. The STZ area increases with mold displacement (D). The movement speed of substrate atoms underneath the mold increases with increasing D value. The movement directions of substrate atoms underneath the mold are more agreeable for a larger D value. The stick-slip phenomenon becomes more obvious with increasing D value and imprint speed. The substrate energy increases with increasing imprint speed and temperature. Great NIL pattern transfer is obtained with unloading at low temperatures (e.g., room temperature)
International Nuclear Information System (INIS)
Nickerson, J.R.
1982-05-01
A 6-m, 37-element, electrically heated bundle with full end plate simulation, cooled by Freon-12, has been tested for CHF (critical heat flux) and post-CHF conditions in the MR-3 Freon loop. The bundle was tested in a horizontal attitude and had a uniform axial heat flux distribution and radial heat flux depression. A total of 110 CHF points have been collected over the following range of water equivalent conditions: exit pressure 8.27 - 11.03 MPa, mass flux 1.38 - 8.14 Mg.m -2 .s -1 , inlet subcooling 0 - 500 kJ.kg -1 , outlet quality 10% - 37%. The data have been correlated on both a systems and local conditions basis over a limited mass flux range to within 2.8% rms. Significant CHF increases over smooth bundle results have been observed along with significant CHF improvement over a two end plate bundle simulation in the lower mass flux ranges. A satisfactory axial drypatch spreading correlation has been determined and extensive drypatch wall superheat mapping has been performed
Directory of Open Access Journals (Sweden)
Ho Jong Ra
2017-01-01
Full Text Available Although double-bundle anterior cruciate ligament (ACL reconstruction has theoretical benefits such as more accurate reproduction of ACL anatomy, it is technically more demanding surgery. This report describes the case of a one stage revision single-bundle ACL reconstruction after primary double-bundle ACL reconstruction. A professional dancer had an ACL previously reconstructed with a double-bundle technique, but the femoral tunnels were malpositioned resulting in residual laxity and rotational instability. The previous femoral tunnel positions were vertical and widened. The previous vertical tunnels were filled with impacted bone graft and a revision single-bundle ACL reconstruction was performed via the new femoral tunnel with a 2 O'clock position between the previous two tunnels. After 10 months of postoperative rehabilitation, the patient returned to professional dancing with sound bony union and without any residual instability.
Hydrodynamic behavior of a bare rod bundle. [LMFBR
Energy Technology Data Exchange (ETDEWEB)
Bartzis, J.G.; Todreas, N.E.
1977-06-01
The temperature distribution within the rod bundle of a nuclear reactor is of major importance in nuclear reactor design. However temperature information presupposes knowledge of the hydrodynamic behavior of the coolant which is the most difficult part of the problem due to complexity of the turbulence phenomena. In the present work a 2-equation turbulence model--a strong candidate for analyzing actual three dimensional turbulent flows--has been used to predict fully developed flow of infinite bare rod bundle of various aspect ratios (P/D). The model has been modified to take into account anisotropic effects of eddy viscosity. Secondary flow calculations have been also performed although the model seems to be too rough to predict the secondary flow correctly. Heat transfer calculations have been performed to confirm the importance of anisotropic viscosity in temperature predictions. All numerical calculations for flow and heat have been performed by two computer codes based on the TEACH code. Experimental measurements of the distribution of axial velocity, turbulent axial velocity, turbulent kinetic energy and radial Reynolds stresses were performed in the developing and fully developed regions. A 2-channel Laser Doppler Anemometer working on the Reference mode with forward scattering was used to perform the measurements in a simulated interior subchannel of a triangular rod array with P/D = 1.124. Comparisons between the analytical results and the results of this experiment as well as other experimental data in rod bundle array available in literature are presented. The predictions are in good agreement with the results for the high Reynolds numbers.
Bundling of elastic filaments induced by hydrodynamic interactions
Man, Yi; Page, William; Poole, Robert J.; Lauga, Eric
2017-12-01
Peritrichous bacteria swim in viscous fluids by rotating multiple helical flagellar filaments. As the bacterium swims forward, all its flagella rotate in synchrony behind the cell in a tight helical bundle. When the bacterium changes its direction, the flagellar filaments unbundle and randomly reorient the cell for a short period of time before returning to their bundled state and resuming swimming. This rapid bundling and unbundling is, at its heart, a mechanical process whereby hydrodynamic interactions balance with elasticity to determine the time-varying deformation of the filaments. Inspired by this biophysical problem, we present in this paper what is perhaps the simplest model of bundling whereby two or more straight elastic filaments immersed in a viscous fluid rotate about their centerline, inducing rotational flows which tend to bend the filaments around each other. We derive an integrodifferential equation governing the shape of the filaments resulting from mechanical balance in a viscous fluid at low Reynolds number. We show that such equation may be evaluated asymptotically analytically in the long-wavelength limit, leading to a local partial differential equation governed by a single dimensionless bundling number. A numerical study of the dynamics predicted by the model reveals the presence of two configuration instabilities with increasing bundling numbers: first to a crossing state where filaments touch at one point and then to a bundled state where filaments wrap along each other in a helical fashion. We also consider the case of multiple filaments and the unbundling dynamics. We next provide an intuitive physical model for the crossing instability and show that it may be used to predict analytically its threshold and adapted to address the transition to a bundling state. We then use a macroscale experimental implementation of the two-filament configuration in order to validate our theoretical predictions and obtain excellent agreement. This long
PDS4 Bundle Creation Governance Using BPMN
Radulescu, C.; Levoe, S. R.; Algermissen, S. S.; Rye, E. D.; Hardman, S. H.
2015-06-01
The AMMOS-PDS Pipeline Service (APPS) provides a Bundle Builder tool, which governs the process of creating, and ultimately generates, PDS4 bundles incrementally, as science products are being generated.
Enthalpy and void distributions in subchannels of PHWR fuel bundles
Energy Technology Data Exchange (ETDEWEB)
Park, J W; Choi, H; Rhee, B W [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1999-12-31
Two different types of the CANDU fuel bundles have been modeled for the ASSERT-IV code subchannel analysis. From calculated values of mixture enthalpy and void fraction distribution in the fuel bundles, it is found that net buoyancy effect is pronounced in the central region of the DUPIC fuel bundle when compared with the standard CANDU fuel bundle. It is also found that the central region of the DUPIC fuel bundle can be cooled more efficiently than that of the standard fuel bundle. From the calculated mixture enthalpy distribution at the exit of the fuel channel, it is found that the mixture enthalpy and void fraction can be highest in the peripheral region of the DUPIC fuel bundle. On the other hand, the enthalpy and the void fraction were found to be highest in the central region of the standard CANDU fuel bundle at the exit of the fuel channel. This study shows that the subchannel analysis is very useful in assessing thermal behavior of the fuel bundle that could be used in CANDU reactors. 10 refs., 4 figs., 2 tabs. (Author)
Enthalpy and void distributions in subchannels of PHWR fuel bundles
Energy Technology Data Exchange (ETDEWEB)
Park, J. W.; Choi, H.; Rhee, B. W. [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1998-12-31
Two different types of the CANDU fuel bundles have been modeled for the ASSERT-IV code subchannel analysis. From calculated values of mixture enthalpy and void fraction distribution in the fuel bundles, it is found that net buoyancy effect is pronounced in the central region of the DUPIC fuel bundle when compared with the standard CANDU fuel bundle. It is also found that the central region of the DUPIC fuel bundle can be cooled more efficiently than that of the standard fuel bundle. From the calculated mixture enthalpy distribution at the exit of the fuel channel, it is found that the mixture enthalpy and void fraction can be highest in the peripheral region of the DUPIC fuel bundle. On the other hand, the enthalpy and the void fraction were found to be highest in the central region of the standard CANDU fuel bundle at the exit of the fuel channel. This study shows that the subchannel analysis is very useful in assessing thermal behavior of the fuel bundle that could be used in CANDU reactors. 10 refs., 4 figs., 2 tabs. (Author)
Assessment of CHF characteristics at subcooled conditions for the CANFLEX bundle
International Nuclear Information System (INIS)
Onder, E.N.; Leung, L.K.H.
2013-01-01
Boiling-Length-Average (BLA) Critical Heat Flux (CHF) values for the CANFLEX bundle at cross-sectional average subcooled conditions have been evaluated using the ASSERT-PV subchannel code. The predicted BLA CHF values supplement experimental BLA CHF values obtained with full-scale bundle simulators at saturated conditions in developing a BLA CHF correlation applicable over the interested range of cross-sectional average thermodynamic quality in regional overpower protection (ROP) trip and safety analyses. The BLA CHF correlation exhibits similar characteristics to those observed in tubes at subcooled and saturated conditions. Applying this correlation has led to similar prediction accuracy in dryout power to that using the BLA CHF-data-based correlation at saturated conditions. However, it provides improved prediction accuracy in dryout power at dryout conditions near saturation compared to the BLA CHF-data-based correlation (which tends to underpredict the dryout power)
CANFLEX fuel bundle junction pressure drop
International Nuclear Information System (INIS)
Chung, H. J.; Chung, C. H.; Jun, J. S.; Hong, S. D.; Chang, S. K.; Kim, B. D.
1996-11-01
This report describes the junction pressure drop test results which are to used to determine the alignment angle between bundles to achieve the most probable fuel string pressure drop for randomly aligned bundles for use in the fuel string total pressure drop test. (author). 4 tabs., 17 figs
CANFLEX fuel bundle junction pressure drop
Energy Technology Data Exchange (ETDEWEB)
Chung, H. J.; Chung, C. H.; Jun, J. S.; Hong, S. D.; Chang, S. K.; Kim, B. D.
1996-11-01
This report describes the junction pressure drop test results which are to used to determine the alignment angle between bundles to achieve the most probable fuel string pressure drop for randomly aligned bundles for use in the fuel string total pressure drop test. (author). 4 tabs., 17 figs.
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.
Schalk, S.
1999-01-01
In contrast to the neo-classical theory of Arrow and Debreu, a model of a private ownership economy is presented, in which production and consumption bundles are treated separately. Each of the two types of bundles is assumed to establish a con- vex cone. Production technologies can convert
GPU Parallel Bundle Block Adjustment
Directory of Open Access Journals (Sweden)
ZHENG Maoteng
2017-09-01
Full Text Available To deal with massive data in photogrammetry, we introduce the GPU parallel computing technology. The preconditioned conjugate gradient and inexact Newton method are also applied to decrease the iteration times while solving the normal equation. A brand new workflow of bundle adjustment is developed to utilize GPU parallel computing technology. Our method can avoid the storage and inversion of the big normal matrix, and compute the normal matrix in real time. The proposed method can not only largely decrease the memory requirement of normal matrix, but also largely improve the efficiency of bundle adjustment. It also achieves the same accuracy as the conventional method. Preliminary experiment results show that the bundle adjustment of a dataset with about 4500 images and 9 million image points can be done in only 1.5 minutes while achieving sub-pixel accuracy.
Nuclear fuel bundle disassembly and assembly tool
International Nuclear Information System (INIS)
Yates, J.; Long, J.W.
1975-01-01
A nuclear power reactor fuel bundle is described which has a plurality of tubular fuel rods disposed in parallel array between two transverse tie plates. It is secured against disassembly by one or more locking forks which engage slots in tie rods which position the transverse plates. Springs mounted on the fuel and tie rods are compressed when the bundle is assembled thereby maintaining a continual pressure against the locking forks. Force applied in opposition to the springs permits withdrawal of the locking forks so that one tie plate may be removed, giving access to the fuel rods. An assembly and disassembly tool facilitates removal of the locking forks when the bundle is to be disassembled and the placing of the forks during assembly of the bundle. (U.S.)
Flux and power distributions in BWR multi-bundle fuel arrays
International Nuclear Information System (INIS)
Cheng, H.S.
1976-02-01
Multi-bundle calculations have been performed in order to shed some light on an abnormal TIP trace recently discovered in a BWR/3. Transport theory was employed to perform the calculations with ENDF/B-IV data. The results indicate that a strong variation of the TIP reading does exist along the narrow water gap of a BWR due to the steep gradient of the thermal neutron flux; the maxima occurring at the intersections of the water gaps and the minima in between. Using this characteristic behavior of the TIP reading, together with the observed normal TIP trace, the abnormal behavior of the affected TIP trace exhibiting three peaks along the channel was roughly simulated. The calculations confirmed that the observed TIP trace anomaly was caused by the severe bending of the affected instrument tube as was actually discovered. The effect of hot water intrusion into the TIP guide tube, as well as that of loading the new 8 x 8 reload bundles, was also evaluated
Bundling harvester; Nippukorjausharvesteri
Energy Technology Data Exchange (ETDEWEB)
Koponen, K [Eko-Log Oy, Kuopio (Finland)
1997-12-31
The staring point of the project was to design and construct, by taking the silvicultural point of view into account, a harvesting and processing system especially for energy-wood, containing manually driven bundling harvester, automatizing of the harvester, and automatized loading. The equipment forms an ideal method for entrepreneur`s-line harvesting. The target is to apply the system also for owner`s-line harvesting. The profitability of the system promotes the utilization of the system in both cases. The objectives of the project were: to construct a test equipment and prototypes for all the project stages, to carry out terrain and strain tests in order to examine the usability and durability, as well as the capacity of the machine, to test the applicability of the Eko-Log system in simultaneous harvesting of energy and pulp woods, and to start the marketing and manufacturing of the products. The basic problems of the construction of the bundling harvester have been solved using terrain-tests. The prototype machine has been shown to be operable. Loading of the bundles to form sufficiently economically transportable loads has been studied, and simultaneously, the branch-biomass has been tried to be utilized without loosing the profitability of transportation. The results have been promising, and will promote the profitable utilization of wood-energy
Bundling harvester; Nippukorjausharvesteri
Energy Technology Data Exchange (ETDEWEB)
Koponen, K. [Eko-Log Oy, Kuopio (Finland)
1996-12-31
The staring point of the project was to design and construct, by taking the silvicultural point of view into account, a harvesting and processing system especially for energy-wood, containing manually driven bundling harvester, automatizing of the harvester, and automatized loading. The equipment forms an ideal method for entrepreneur`s-line harvesting. The target is to apply the system also for owner`s-line harvesting. The profitability of the system promotes the utilization of the system in both cases. The objectives of the project were: to construct a test equipment and prototypes for all the project stages, to carry out terrain and strain tests in order to examine the usability and durability, as well as the capacity of the machine, to test the applicability of the Eko-Log system in simultaneous harvesting of energy and pulp woods, and to start the marketing and manufacturing of the products. The basic problems of the construction of the bundling harvester have been solved using terrain-tests. The prototype machine has been shown to be operable. Loading of the bundles to form sufficiently economically transportable loads has been studied, and simultaneously, the branch-biomass has been tried to be utilized without loosing the profitability of transportation. The results have been promising, and will promote the profitable utilization of wood-energy
Energy Technology Data Exchange (ETDEWEB)
Karim, Eaman T.; Shugaev, Maxim; Wu, Chengping; Zhigilei, Leonid V., E-mail: lz2n@virginia.edu [Department of Materials Science and Engineering, University of Virginia, 395 McCormick Road, Charlottesville, Virginia 22904-4745 (United States); Lin, Zhibin; Hainsey, Robert F. [Electro Scientific Industries, Inc., 13900 NW Science Park Drive, Portland, Oregon 97229 (United States)
2014-05-14
The distinct characteristics of short pulse laser interactions with a metal target under conditions of spatial confinement by a solid transparent overlayer are investigated in a series of atomistic simulations. The simulations are performed with a computational model combining classical molecular dynamics (MD) technique with a continuum description of the laser excitation, electron-phonon equilibration, and electronic heat transfer based on two-temperature model (TTM). Two methods for incorporation of the description of a transparent overlayer into the TTM-MD model are designed and parameterized for Ag-silica system. The material response to the laser energy deposition is studied for a range of laser fluences that, in the absence of the transparent overlayer, covers the regimes of melting and resolidification, photomechanical spallation, and phase explosion of the overheated surface region. In contrast to the irradiation in vacuum, the spatial confinement by the overlayer facilitates generation of sustained high-temperature and high-pressure conditions near the metal-overlayer interface, suppresses the generation of unloading tensile wave, decreases the maximum depth of melting, and prevents the spallation and explosive disintegration of the surface region of the metal target. At high laser fluences, when the laser excitation brings the surface region of the metal target to supercritical conditions, the confinement prevents the expansion and phase decomposition characteristic for the vacuum conditions leading to a gradual cooling of the hot compressed supercritical fluid down to the liquid phase and eventual solidification. The target modification in this case is limited to the generation of crystal defects and the detachment of the metal target from the overlayer.
A subchannel and CFD analysis of void distribution for the BWR fuel bundle test benchmark
International Nuclear Information System (INIS)
In, Wang-Kee; Hwang, Dae-Hyun; Jeong, Jae Jun
2013-01-01
Highlights: ► We analyzed subchannel void distributions using subchannel, system and CFD codes. ► The mean error and standard deviation at steady states were compared. ► The deviation of the CFD simulation was greater than those of the others. ► The large deviation of the CFD prediction is due to interface model uncertainties. -- Abstract: The subchannel grade and microscopic void distributions in the NUPEC (Nuclear Power Engineering Corporation) BFBT (BWR Full-Size Fine-Mesh Bundle Tests) facility have been evaluated with a subchannel analysis code MATRA, a system code MARS and a CFD code CFX-10. Sixteen test series from five different test bundles were selected for the analysis of the steady-state subchannel void distributions. Four test cases for a high burn-up 8 × 8 fuel bundle with a single water rod were simulated using CFX-10 for the microscopic void distribution benchmark. Two transient cases, a turbine trip without a bypass as a typical power transient and a re-circulation pump trip as a flow transient, were also chosen for this analysis. It was found that the steady-state void distributions calculated by both the MATRA and MARS codes coincided well with the measured data in the range of thermodynamic qualities from 5 to 25%. The results of the transient calculations were also similar to each other and very reasonable. The CFD simulation reproduced the overall radial void distribution trend which produces less vapor in the central part of the bundle and more vapor in the periphery. However, the predicted variation of the void distribution inside the subchannels is small, while the measured one is large showing a very high concentration in the center of the subchannels. The variations of the void distribution between the center of the subchannels and the subchannel gap are estimated to be about 5–10% for the CFD prediction and more than 20% for the experiment
A Tannakian approach to dimensional reduction of principal bundles
Álvarez-Cónsul, Luis; Biswas, Indranil; García-Prada, Oscar
2017-08-01
Let P be a parabolic subgroup of a connected simply connected complex semisimple Lie group G. Given a compact Kähler manifold X, the dimensional reduction of G-equivariant holomorphic vector bundles over X × G / P was carried out in Álvarez-Cónsul and García-Prada (2003). This raises the question of dimensional reduction of holomorphic principal bundles over X × G / P. The method of Álvarez-Cónsul and García-Prada (2003) is special to vector bundles; it does not generalize to principal bundles. In this paper, we adapt to equivariant principal bundles the Tannakian approach of Nori, to describe the dimensional reduction of G-equivariant principal bundles over X × G / P, and to establish a Hitchin-Kobayashi type correspondence. In order to be able to apply the Tannakian theory, we need to assume that X is a complex projective manifold.
Restriction Theorem for Principal bundles in Arbitrary Characteristic
DEFF Research Database (Denmark)
Gurjar, Sudarshan
2015-01-01
The aim of this paper is to prove two basic restriction theorem for principal bundles on smooth projective varieties in arbitrary characteristic generalizing the analogues theorems of Mehta-Ramanathan for vector bundles. More precisely, let G be a reductive algebraic group over an algebraically...... closed field k and let X be a smooth, projective variety over k together with a very ample line bundle O(1). The main result of the paper is that if E is a semistable (resp. stable) principal G-bundle on X w.r.t O(1), then the restriction of E to a general, high multi-degree, complete-intersection curve...
Modelling disassembled fuel bundles using CATHENA MOD-3.5a under LOCA/LOECC conditions
Energy Technology Data Exchange (ETDEWEB)
Lei, Q M; Sanderson, D B; Dutton, R [Atomic Energy of Canada Ltd., Pinawa, MB (Canada). Whiteshell Labs.
1996-12-31
CATHENA MOD-3.5a is a multipurpose thermalhydraulic computer code developed primarily to analyse postulated loss-of-coolant scenarios for CANDU nuclear reactors. The code contains a generalized heat transfer package that enables it to model the behaviour of a fuel channel in great detail. Throughout the development of the CATHENA code, considerable effort has been devoted to evaluating, validating and documenting its overall capability as a design and safety assessment tool. Specific attention has focused on its ability to predict fuel channel behaviour under postulated accident conditions. This paper describes an investigation of CATHENA`s ability to predict the thermal-chemical responses of a fuel channel in which the 37-element bundles were assumed to disassemble and rearrange into a closed-packed stack of elements at the bottom of the pressure tube. A representative disassembled bundle geometry was modelled during a simulated loss-of-coolant accident scenario using CATHENA MOD-3.5a/Rev 0, with superheated steam being the only coolant available. Thermal conduction in the radial and circumferential directions was calculated for individual fuel elements, the pressure tube, and the calandria tube. Radiation view factors for the intact and disassembled bundle geometries were calculated using a CATHENA utility program. Inter-element metal-to-metal contact was accounted for using the CATHENA solid-solid contact model. An offset pressure-tube configuration, representing a partially sagged pressure tube, and the effect of steam starvation on the exothermic zirconium-steam reaction, were included in the CATHENA model. The CATHENA-predicted results show a dramatic suppression of heat generation from the zirconium-steam reaction when bundle disassembly is initiated. The predicted results show a smaller temperature increase in the fuel sheaths and the pressure tube for the disassembled bundle geometry, compared to the temperature excursion for the intact bundle. (author
Wave equations on a de Sitter fiber bundle. [Semiclassical wave function, bundle space, L-S coupling
Energy Technology Data Exchange (ETDEWEB)
Drechsler, W [Max-Planck-Institut fuer Physik und Astrophysik, Muenchen (F.R. Germany)
1975-01-01
A gauge theory of strong interaction is developed based on fields defined on a fiber bundle. The structural group of the bundle is taken to be the Lsub(4,1) de Sitter group. An internal variable xi, varying in the fiber over a space-time point x, is introduced as a means to describe - with the help of a semiclassical wave function psi(x,xi) defined on the bundle space - the internal structure of extended hadrons in a framework using differential geometric techniques. Three basic nonlinear wave equations for psi(x,xi) are established which are of integro-differential type. The nonlinear coupling terms in these de Sitter gauge invariant equations represent physically a generalized spin orbit coupling or a generalized spin coupling for the motion taking place in the fiber. The motivation for using a bigger space for the definition of hadronic matter wave functions as well as the implications of this geometric approach to strong interaction physics is discussed in detail, in particular with respect to the problem of hadronic constituents. The proposed fiber bundle formalism allows a dynamical description of extended structures for hadrons without implying the necessity of introducing any constituents.
Studies of decay heat removal by natural convection using the SONACO sodium-cooled 37-pin bundle
International Nuclear Information System (INIS)
Wydler, P.; Dury, T.V.; Hudina, M.; Weissenfluh, T. von; Sigg, B.; Dutton, P.
1986-01-01
Natural convection measurements in an electrically heated sodium-cooled rod bundle are being performed with the aim of contributing to a better understanding of natural convection effects in subassemblies with stagnant sodium and providing data for code validation. Measurements include temperature distributions in the bundle for different cooling configurations which simulate heat transfer to the intersubassembly gap and neighbouring subassemblies and possible thermosyphonic interaction between a subassembly and the reactor plenum above. Conditions for which stable natural convection patterns exist are identified, and results are compared with predictions of different computer codes of the porous-medium type. (author)
The role of defects in the design of space elevator cable: From nanotube to megatube
Energy Technology Data Exchange (ETDEWEB)
Pugno, Nicola M. [Department of Structural Engineering and Geotechnics, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Turin (Italy)], E-mail: nicola.pugno@polito.it
2007-09-15
Researchers are claiming that the feasibility of space elevator cable is now realistic, thanks to carbon nanotube technology, proposing its realization within a decade. However, the current view of basing the design of the megacable on the theoretical strength of a single carbon nanotube is naive, as has recently been emphasized. In this paper the role of thermodynamically unavoidable atomistic defects with different size and shape is quantified on brittle fracture, fatigue and elasticity, for nanotubes and nanotube bundles. Nonasymptotic regimes, elastic plasticity, rough cracks, finite domains and size effects are also discussed. The results are compared with atomistic simulations and nanotensile tests of carbon nanotubes. Key simple formulas for the design of a flaw-tolerant space elevator megacable are reported, suggesting that it would need a taper ratio (for uniform stress) of about two orders of magnitude larger than currently proposed.
Relativistic rotators: a quantum mechanical de Sitter bundle
International Nuclear Information System (INIS)
Boehm, A.
1976-02-01
If de Sitter fiber bundle over space time is the classical picture of hadrons then for a quantum mechanical description one has to generalize the concept of a principal fiber bundle to a bundle that contains the representation of the group of motion. This idea is related to the relativistic rotator model, and the radius of the de Sitter fiber is determined from the experimental hadron spectrum
Atomistic aspects of ductile responses of cubic silicon carbide during nanometric cutting.
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.
Atomistic modeling of BN nanofillers for mechanical and thermal properties: a review.
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.
Bundling Actin Filaments From Membranes: Some Novel Players
Directory of Open Access Journals (Sweden)
Clément eThomas
2012-08-01
Full Text Available Progress in live-cell imaging of the cytoskeleton has significantly extended our knowledge about the organization and dynamics of actin filaments near the plasma membrane of plant cells. Noticeably, two populations of filamentous structures can be distinguished. On the one hand, fine actin filaments which exhibit an extremely dynamic behavior basically characterized by fast polymerization and prolific severing events, a process referred to as actin stochastic dynamics. On the other hand, thick actin bundles which are composed of several filaments and which are comparatively more stable although they constantly remodel as well. There is evidence that the actin cytoskeleton plays critical roles in trafficking and signaling at both the cell cortex and organelle periphery but the exact contribution of actin bundles remains unclear. A common view is that actin bundles provide the long-distance tracks used by myosin motors to deliver their cargo to growing regions and accordingly play a particularly important role in cell polarization. However, several studies support that actin bundles are more than simple passive highways and display multiple and dynamic roles in the regulation of many processes, such as cell elongation, polar auxin transport, stomatal and chloroplast movement, and defense against pathogens. The list of identified plant actin-bundling proteins is ever expanding, supporting that plant cells shape structurally and functionally different actin bundles. Here I review the most recently characterized actin-bundling proteins, with a particular focus on those potentially relevant to membrane trafficking and/or signaling.
Collisionless magnetic reconnection associated with coalescence of flux bundles
International Nuclear Information System (INIS)
Tanaka, Motohiko.
1994-11-01
The basic process of collisionless reconnection is studied in terms of coalescence of magnetized flux bundles using an implicit particle simulation of two-dimensions. The toroidal electric field that directly relates to magnetic reconnection is generated solenoidally in a region much broader than the current sheet whose width is a few electron skin depths. The reconnected flux increases linearly in time, but it is insensitive to finite Larmor radii of the ions in this Sweet-Parker regime. The toroidal electric field is controlled by a balance of transit acceleration of finite-mass electrons and their removal by sub-Alfvenic E x B drift outflow. The simulation results supports the collisionless Ohm's law E t ≅η eq J t with η eq the inertia resistivity. (author)
Measurement of Quasi-periodic Oscillating Flow Motion in Simulated Dual-cooled Annular Fuel Bundle
International Nuclear Information System (INIS)
Lee, Chi Young; Shin, Chang Hwan; Park, Ju Yong; Oh, Dong Seok; Chun, Tae Hyun; In, Wang Kee
2012-01-01
In order to increase a significant amount of reactor power in OPR1000, KAERI (Korea Atomic Energy Research Institute) has been developing a dual-cooled annular fuel. The dual-cooled annular fuel is simultaneously cooled by the water flow through the inner and the outer channels. KAERI proposed the 12x12 dual-cooled annular fuel array which was designed to be structurally compatible with the 16x16 cylindrical solid fuel array by maintaining the same array size and the guide tubes in the same locations, as shown in Fig. 1. In such a case, due to larger outer diameter of dual-cooled annular fuel than conventional solid fuel, a P/D (Pitch-to-Diameter ratio) of dual cooled annular fuel assembly becomes smaller than that of cylindrical solid fuel. A change in P/D of fuel bundle can cause a difference in the flow mixing phenomena between the dual-cooled annular and conventional cylindrical solid fuel assemblies. In this study, the rod bundle flow motion appearing in a small P/D case is investigated preliminarily using PIV (Particle Image Velocimetry) for dual-cooled annular fuel application
NIF laser bundle review. Final report
International Nuclear Information System (INIS)
Tietbohl, G.L.; Larson, D.W.; Erlandson, A.C.
1995-01-01
We performed additional bundle review effort subsequent to the completion of the preliminary report and are revising our original recommendations. We now recommend that the NIF baseline laser bundle size be changed to the 4x2 bundle configuration. There are several 4x2 bundle configurations that could be constructed at a cost similar to that of the baseline 4x12 (from $11M more to about $11M less than the baseline; unescalated, no contingency) and provide significant system improvements. We recommend that the building cost estimates (particularly for the in-line building options) be verified by an architect/engineer (A/E) firm knowledgeable about building design. If our cost estimates of the in-line building are accurate and therefore result in a change from the baseline U-shaped building layout, the acceptability of the in-line configuration must be reviewed from an operations viewpoint. We recommend that installation, operation, and maintenance of all laser components be reviewed to better determine the necessity of aisles, which add to the building cost significantly. The need for beam expansion must also be determined since it affects the type of bundle packing that can be used and increases the minimum laser bay width. The U-turn laser architecture (if proven viable) offers a reduction in building costs since this laser design is shorter than the baseline switched design and requires a shorter laser bay
Image-Based Edge Bundles : Simplified Visualization of Large Graphs
Telea, A.; Ersoy, O.
2010-01-01
We present a new approach aimed at understanding the structure of connections in edge-bundling layouts. We combine the advantages of edge bundles with a bundle-centric simplified visual representation of a graph's structure. For this, we first compute a hierarchical edge clustering of a given graph
Khosrownejad, S. M.; Curtin, W. A.
2017-10-01
Fracture is the main cause of degradation and capacity fading in lithiated silicon during cycling. Experiments on the fracture of lithiated silicon show conflicting results, and so mechanistic models can help interpret experiments and guide component design. Here, large-scale K-controlled atomistic simulations of crack propagation (R-curve KI vs. Δa) are performed at LixSi compositions x = 0.5 , 1.0 , 1.5 for as-quenched/relaxed samples and at x = 0.5 , 1.0 for samples created by discharging from higher Li compositions. In all cases, the fracture mechanism is void nucleation, growth, and coalescence. In as-quenched materials, with increasing Li content the plastic flow stress and elastic moduli decrease but void nucleation and growth happen at smaller stress, so that the initial fracture toughness KIc ≈ 1.0 MPa√{ m} decreases slightly but the initial fracture energy JIc ≈ 10.5J/m2 is similar. After 10 nm of crack growth, the fracture toughnesses increase and become similar at KIc ≈ 1.9 MPa√{ m} across all compositions. Plane-strain equi-biaxial expansion simulations of uncracked samples provide complementary information on void nucleation and growth. The simulations are interpreted within the framework of Gurson model for ductile fracture, which predicts JIc = ασy D where α ≃ 1 and D is the void spacing, and good agreement is found. In spite of flowing plastically, the fracture toughness of LixSi is low because voids nucleate within nano-sized distances ahead of the crack (D ≈ 1nm). Scaling simulation results to experimental conditions, reasonable agreement with experimentally-estimated fracture toughnesses is obtained. The discharging process facilitates void nucleation but decreases the flow stress (as shown previously), leading to enhanced fracture toughness at all levels of crack growth. Therefore, the fracture behavior of lithiated silicon at a given composition is not a material property but instead depends on the history of charging
Demange, Gilles; Pontikis, Vassilis; Lunéville, Laurence; Simeone, David
2016-01-01
In this work, a multiscale approach based on phase field was developed to simulate the microstructure's evolution under irradiation in binary systems, from atomic to microstructural scale. For that purpose, an efficient numerical scheme was developed. In the case of AgCu alloy under Krypton ions irradiation, phenomenological parameters were computed using atomistic methods, as a function of the temperature and the irradiation flux. As a result, we predicted the influence of the irradiation fl...
Fiber bundle geometry and space-time structure
International Nuclear Information System (INIS)
Nascimento, J.C.
1977-01-01
Within the framework of the geometric formulation of Gauge theories in fiber bundles, the general relation between the bundle connection (Gauge field) and the geometry of the base space is obtained. A possible Gauge theory for gravitation is presented [pt
Energy Technology Data Exchange (ETDEWEB)
Serghiuta, D.; Tholammakkil, J.; Shen, W., E-mail: Dumitru.Serghiuta@cnsc-ccsn.gc.ca [Canadian Nuclear Safety Commission, Ottawa, Ontario (Canada)
2014-07-01
A stochastic-deterministic approach based on representation of uncertainties by subjective probabilities is proposed for evaluation of bounding values of functional failure probability and assessment of probabilistic safety margins. The approach is designed for screening and limited independent review verification. Its application is illustrated for a postulated generic CANDU LBLOCA and evaluation of the possibility distribution function of maximum bundle enthalpy considering the reactor physics part of LBLOCA power pulse simulation only. The computer codes HELIOS and NESTLE-CANDU were used in a stochastic procedure driven by the computer code DAKOTA to simulate the LBLOCA power pulse using combinations of core neutronic characteristics randomly generated from postulated subjective probability distributions with deterministic constraints and fixed transient bundle-wise thermal hydraulic conditions. With this information, a bounding estimate of functional failure probability using the limit for the maximum fuel bundle enthalpy can be derived for use in evaluation of core damage frequency. (author)
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.
Triviality and Split of Vector Bundles on Rationally Connected Varieties
Pan, Xuanyu
2013-01-01
In this paper, we give a simple proof of a triviality criterion due to I.Biswas and J.Pedro and P.Dos Santos. We also prove a vector bundle on a homogenous space is trivial if and only if the restrictions of the vector bundle to Schubert lines are trivial. Using this result and Chern classes of vector bundles, we give a general criterion of a uniform vector bundle on a homogenous space to be splitting. As an application, we prove a uniform vector bundle on classical Grassmannians and quadrics...
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.
CANDU fuel bundle deformation modelling with COMSOL multiphysics
International Nuclear Information System (INIS)
Bell, J.S.; Lewis, B.J.
2012-01-01
Highlights: ► The deformation behaviour of a CANDU fuel bundle was modelled. ► The model has been developed on a commercial finite-element platform. ► Pellet/sheath interaction and end-plate restraint effects were considered. ► The model was benchmarked against the BOW code and a variable-load experiment. - Abstract: A model to describe deformation behaviour of a CANDU 37-element bundle has been developed under the COMSOL Multiphysics finite-element platform. Beam elements were applied to the fuel elements (composed of fuel sheaths and pellets) and endplates in order to calculate the bowing behaviour of the fuel elements. This model is important to help assess bundle-deformation phenomena, which may lead to more restrictive coolant flow through the sub-channels of the horizontally oriented bundle. The bundle model was compared to the BOW code for the occurrence of a dry-out patch, and benchmarked against an out-reactor experiment with a variable load on an outer fuel element.
DEFF Research Database (Denmark)
Bussink, Barbara E; Holst, Anders Gaarsdal; Jespersen, Lasse
2013-01-01
AimsTo determine the prevalence, predictors of newly acquired, and the prognostic value of right bundle branch block (RBBB) and incomplete RBBB (IRBBB) on a resting 12-lead electrocardiogram in men and women from the general population.Methods and resultsWe followed 18 441 participants included...... in the Copenhagen City Heart Study examined in 1976-2003 free from previous myocardial infarction (MI), chronic heart failure, and left bundle branch block through registry linkage until 2009 for all-cause mortality and cardiovascular outcomes. The prevalence of RBBB/IRBBB was higher in men (1.4%/4.7% in men vs. 0.......5%/2.3% in women, P block was associated with significantly...
A model for the anisotropic response of fibrous soft tissues using six discrete fibre bundles
Flynn, Cormac
2011-06-30
The development of constitutive models of fibrous soft-tissues is a challenging problem. Many consider the tissue to be a collection of fibres with a continuous distribution function representing their orientations. A discrete fibre model is presented consisting of six weighted fibre-bundles. Each bundle is oriented such that it passes through opposing vertices of a regular icosahedron. A novel aspect is the use of simple analytical distribution functions to simulate undulated collagen fibres. This approach yields closed-form analytical expressions for the strain energy of the collagen fibre-bundle that avoids the sometimes costly numerical integration of some statistical distribution functions. The elastin fibres are characterized by a modified neo-Hookean type strain energy function which does not allow for fibre compression. The model accurately simulates biaxial stretching of rabbit-skin (error-of-fit 8.7), uniaxial stretching of pig-skin (error-of-fit 7.6), equibiaxial loading of aortic valve cusp (error-of-fit 0.8), and simple shear of rat septal myocardium (error-of-fit 8.9). It compares favourably with previous soft-tissue models and alternative methods of representing undulated collagen fibres. Predicted collagen fibre stiffnesses range from 8.0thinspaceMPa to 930MPa. Elastin fibre stiffnesses range from 2.0 kPa to 154.4 kPa. © 2011 John Wiley & Sons, Ltd.
A model for the anisotropic response of fibrous soft tissues using six discrete fibre bundles
Flynn, Cormac; Rubin, M. B.; Nielsen, Poul
2011-01-01
The development of constitutive models of fibrous soft-tissues is a challenging problem. Many consider the tissue to be a collection of fibres with a continuous distribution function representing their orientations. A discrete fibre model is presented consisting of six weighted fibre-bundles. Each bundle is oriented such that it passes through opposing vertices of a regular icosahedron. A novel aspect is the use of simple analytical distribution functions to simulate undulated collagen fibres. This approach yields closed-form analytical expressions for the strain energy of the collagen fibre-bundle that avoids the sometimes costly numerical integration of some statistical distribution functions. The elastin fibres are characterized by a modified neo-Hookean type strain energy function which does not allow for fibre compression. The model accurately simulates biaxial stretching of rabbit-skin (error-of-fit 8.7), uniaxial stretching of pig-skin (error-of-fit 7.6), equibiaxial loading of aortic valve cusp (error-of-fit 0.8), and simple shear of rat septal myocardium (error-of-fit 8.9). It compares favourably with previous soft-tissue models and alternative methods of representing undulated collagen fibres. Predicted collagen fibre stiffnesses range from 8.0thinspaceMPa to 930MPa. Elastin fibre stiffnesses range from 2.0 kPa to 154.4 kPa. © 2011 John Wiley & Sons, Ltd.
International Nuclear Information System (INIS)
Felde, D.K.
1982-04-01
A design concept is presented for an in-bundle gamma densitometer system for measurement of subchannel average fluid density and void fraction in rod or tube bundles. This report describes (1) the application of the design concept to the Thermal-Hydraulic Test Facility (THTF) electrically heated rod bundle; and (2) results from tests conducted in the THTF
Assessment of fluid-to-fluid modelling of critical heat flux in horizontal 37-element bundle flows
International Nuclear Information System (INIS)
Yang, S.K.
2006-01-01
Fluid-to-fluid modelling laws of critical heat flux (CHF) available in the literature were reviewed. The applicability of the fluid-to-fluid modelling laws was assessed using available data ranging from low to high mass fluxes in horizontal 37-element bundles simulating a CANDU fuel string. Correlations consisting of dimensionless similarity groups were derived using modelling fluid data (Freon-12) to predict water CHF data in horizontal 37-element bundles with uniform and non-uniform axial-heat flux distribution (AFD). The results showed that at mass fluxes higher than ∼4,000 kg/m 2 s (water equivalent value), the vertical fluid-to-fluid modelling laws of Ahmad (1973) and Katto (1979) predict water CHF in horizontal 37-element bundles with non-uniform AFD with average errors of 1.4% and 3.0% and RMS errors of 5.9% and 6.1%, respectively. The Francois and Berthoud (2003) fluid-to-fluid modelling law predicts CHF in non-uniformly heated 37-element bundles in the horizontal orientation with an average error of 0.6% and an RMS error of 10.4% over the available range of 2,000 to 6,200 kg/m 2 s. (author)
Topological T-duality for torus bundles with monodromy
Baraglia, David
2015-05-01
We give a simplified definition of topological T-duality that applies to arbitrary torus bundles. The new definition does not involve Chern classes or spectral sequences, only gerbes and morphisms between them. All the familiar topological conditions for T-duals are shown to follow. We determine necessary and sufficient conditions for existence of a T-dual in the case of affine torus bundles. This is general enough to include all principal torus bundles as well as torus bundles with arbitrary monodromy representations. We show that isomorphisms in twisted cohomology, twisted K-theory and of Courant algebroids persist in this general setting. We also give an example where twisted K-theory groups can be computed by iterating T-duality.
Atomistic Properties of Solids
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.
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....
International Nuclear Information System (INIS)
Hassan, Y.A.
1987-01-01
To date there is only very limited data for non-equilibrium convective film boiling in rod bundle geometries. A recent nine (3 x 3) rod bundle post-critical-flux (CHF) test from the Lehigh University test facility was simulated using RELAP5/MOD2, to assess its capabilities in predicting the overall convective mechanisms in post-CHF heat transfer in rod bundle geometries. The code calculations were compared with experimental data. The code predicted low vapor superheats and void fraction oscillations. A new interfacial heat transfer between the droplet/steam resulted in a reasonable prediction of vapor superheats. A revised dispersed flow film boiling correlation which accounts for the enhancement of steam convective cooling by droplet-induced turbulence was incorporated in the code. Comparison with the data showed a fair agreement
Analyzing and Driving Cluster Formation in Atomistic Simulations.
Tribello, Gareth A; Giberti, Federico; Sosso, Gabriele C; Salvalaglio, Matteo; Parrinello, Michele
2017-03-14
In this paper a set of computational tools for identifying the phases contained in a system composed of atoms or molecules is introduced. The method is rooted in graph theory and combines atom centered symmetry functions, adjacency matrices, and clustering algorithms to identify regions of space where the properties of the system constituents can be considered uniform. We show how this method can be used to define collective variables and how these collective variables can be used to enhance the sampling of nucleation events. We then show how this method can be used to analyze simulations of crystal nucleation and growth by using it to analyze simulations of the nucleation of the molecular crystal urea and simulations of nucleation in a semiconducting alloy. The semiconducting alloy example we discuss is particular challenging as multiple nucleation centers are formed. We show, however, that our algorithm is able to detect the grain boundaries in the resulting polycrystal.
Bundle duct interaction studies for fuel assemblies
International Nuclear Information System (INIS)
Hsia, H.T.S.; Kaplan, S.
1981-06-01
It is known that the wire-wrapped rods and duct in an LMFBR are undergoing a gradual structural distortion from the initially uniform geometry under the combined effects of thermal expansion and irradiation induced swelling and creep. These deformations have a significant effect on flow characteristics, thus causing changes in thermal behavior such as cladding temperature and temperature distribution within a bundle. The temperature distribution may further enhance or retard irradiation induced deformation of the bundle. This report summarizes the results of the continuing effort in investigating the bundle-duct interaction, focusing on the need for the large development plant
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.
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.
International Nuclear Information System (INIS)
Antunes, J.; Axisa, F.; Beaufils, B.; Guilbaud, D.
1990-01-01
The working life of heat exchanger multispan tube bundles subjected to flow-induced vibration, is heavily dependent on nonlinear interaction between the loosely supported tubes and their supports. Reliable wear prediction techniques must account for a number of factors controlling impact-sliding tube response, such as tube support gap, contact stiffness, impact damping, Coulomb friction and squeeze film effect at supports. Tube fretting wear potential risk may then be adequately quantified by an equivalent wear work rate. A simple model is presented which accounts for the key aspects of dry friction and is well suited to the efficient explicit numerical integration schemes, specifically through nonlinear model superposition. Extensive parametric two-dimensional simulations, under random vibration induced by flow turbulence, are presented. Also, the effect of permanent tube-support preload, arising from cross flow drag, tube-support misalignment and thermal expansion, is investigated. Results show that frictional forces consistently reduce wear work rates, which decrease for high values of the coefficient of friction. Such reductions may be extremely important for the limiting case when preload and frictional forces are of sufficient magnitude to overcome dynamic forces, preventing tube-support relative motion. (author)
Experimental investigation of the coolability of blocked hexagonal bundles
Energy Technology Data Exchange (ETDEWEB)
Hózer, Zoltán, E-mail: zoltan.hozer@energia.mta.hu; Nagy, Imre; Kunstár, Mihály; Szabó, Péter; Vér, Nóra; Farkas, Róbert; Trosztel, István; Vimi, András
2017-06-15
Highlights: • Experiments were performed with electrically heated hexagonal fuel bundles. • Coolability of ballooned VVER-440 type bundle was confirmed up to high blockage rate. • Pellet relocation effect causes delay in the cool-down of the bundle. • The bypass line does not prevent the reflood of ballooned fuel rods. - Abstract: The CODEX-COOL experimental series was carried out in order to evaluate the effect of ballooning and pellet relocation in hexagonal bundles on the coolability of fuel rods after a LOCA event. The effects of blockage geometry, coolant flowrate, initial temperature and axial profile were investigated. The experimental results confirmed that a VVER bundle up to 80% blockage rate remains coolable after a LOCA event under design basis conditions. The ballooned section creates some obstacles for the cooling water during reflood of the bundle, but this effect causes only a short delay in the cooling down of the hot fuel rods. The accumulation of fuel pellet debris in the ballooned volume results in a local power peak, which leads to further slowing down of quench front.
Multiscale Simulation of Thermo-mechanical Processes in Irradiated Fission-reactor Materials
International Nuclear Information System (INIS)
Phillpot, Simon R.
2012-01-01
The work funded from this project has been published in six papers, with two more in draft form, with submission planned for the near future. The papers are: (1) Kinetically-Evolving Irradiation-Induced Point-Defect Clusters in UO 2 by Molecular-Dynamics Simulation; (2) Kinetically driven point-defect clustering in irradiated MgO by molecular-dynamics simulation; (3) Grain-Boundary Source/Sink Behavior for Point Defect: An Atomistic Simulation Study; (4) Energetics of intrinsic point defects in uranium dioxide from electronic structure calculations; (5) Thermodynamics of fission products in UO 2±x ; and (6) Atomistic study of grain boundary sink strength under prolonged electron irradiation. The other two pieces of work that are currently being written-up for publication are: (1) Effect of Pores and He Bubbles on the Thermal Transport Properties of UO2 by Molecular Dynamics Simulation; and (2) Segregation of Ruthenium to Edge Dislocations in Uranium Dioxide.
DP-THOT - a calculational tool for bundle-specific decay power based on actual irradiation history
International Nuclear Information System (INIS)
Johnston, S.; Morrison, C.A.; Albasha, H.; Arguner, D.
2005-01-01
A tool has been created for calculating the decay power of an individual fuel bundle to take account of its actual irradiation history, as tracked by the fuel management code SORO. The DP-THOT tool was developed in two phases: first as a standalone executable code for decay power calculation, which could accept as input an entirely arbitrary irradiation history; then as a module integrated with SORO auxiliary codes, which directly accesses SORO history files to retrieve the operating power history of the bundle since it first entered the core. The methodology implemented in the standalone code is based on the ANSI/ANS-5.1-1994 formulation, which has been specifically adapted for calculating decay power in irradiated CANDU reactor fuel, by making use of fuel type specific parameters derived from WIMS lattice cell simulations for both 37 element and 28 element CANDU fuel bundle types. The approach also yields estimates of uncertainty in the calculated decay power quantities, based on the evaluated error in the decay heat correlations built-in for each fissile isotope, in combination with the estimated uncertainty in user-supplied inputs. The method was first implemented in the form of a spreadsheet, and following successful testing against decay powers estimated using the code ORIGEN-S, the algorithm was coded in FORTRAN to create an executable program. The resulting standalone code, DP-THOT, accepts an arbitrary irradiation history and provides the calculated decay power and estimated uncertainty over any user-specified range of cooling times, for either 37 element or 28 element fuel bundles. The overall objective was to produce an integrated tool which could be used to find the decay power associated with any identified fuel bundle or channel in the core, taking into account the actual operating history of the bundles involved. The benefit is that the tool would allow a more realistic calculation of bundle and channel decay powers for outage heat sink planning
Bao, Minle; Wang, Lu; Li, Wenyao; Gao, Tianze
2017-09-01
Fluid elastic excitation in shell side of heat exchanger was deduced theoretically in this paper. Model foundation was completed by using Pro / Engineer software. The finite element model was constructed and imported into the FLUENT module. The flow field simulation adopted the dynamic mesh model, RNG k-ε model and no-slip boundary conditions. Analysing different positions vibration of tube bundles by selecting three regions in shell side of heat exchanger. The results show that heat exchanger tube bundles at the inlet of the shell side are more likely to be failure due to fluid induced vibration.
Brittle-to-ductile transition in a fiber bundle with strong heterogeneity.
Kovács, Kornél; Hidalgo, Raul Cruz; Pagonabarraga, Ignacio; Kun, Ferenc
2013-04-01
We analyze the failure process of a two-component system with widely different fracture strength in the framework of a fiber bundle model with localized load sharing. A fraction 0≤α≤1 of the bundle is strong and it is represented by unbreakable fibers, while fibers of the weak component have randomly distributed failure strength. Computer simulations revealed that there exists a critical composition α(c) which separates two qualitatively different behaviors: Below the critical point, the failure of the bundle is brittle, characterized by an abrupt damage growth within the breakable part of the system. Above α(c), however, the macroscopic response becomes ductile, providing stability during the entire breaking process. The transition occurs at an astonishingly low fraction of strong fibers which can have importance for applications. We show that in the ductile phase, the size distribution of breaking bursts has a power law functional form with an exponent μ=2 followed by an exponential cutoff. In the brittle phase, the power law also prevails but with a higher exponent μ=9/2. The transition between the two phases shows analogies to continuous phase transitions. Analyzing the microstructure of the damage, it was found that at the beginning of the fracture process cracks nucleate randomly, while later on growth and coalescence of cracks dominate, which give rise to power law distributed crack sizes.
Optical fringe-reflection deflectometry with bundle adjustment
Xiao, Yong-Liang; Li, Sikun; Zhang, Qican; Zhong, Jianxin; Su, Xianyu; You, Zhisheng
2018-06-01
Liquid crystal display (LCD) screens are located outside of a camera's field of view in fringe-reflection deflectometry. Therefore, fringes that are displayed on LCD screens are obtained through specular reflection by a fixed camera. Thus, the pose calibration between the camera and LCD screen is one of the main challenges in fringe-reflection deflectometry. A markerless planar mirror is used to reflect the LCD screen more than three times, and the fringes are mapped into the fixed camera. The geometrical calibration can be accomplished by estimating the pose between the camera and the virtual image of fringes. Considering the relation between their pose, the incidence and reflection rays can be unified in the camera frame, and a forward triangulation intersection can be operated in the camera frame to measure three-dimensional (3D) coordinates of the specular surface. In the final optimization, constraint-bundle adjustment is operated to refine simultaneously the camera intrinsic parameters, including distortion coefficients, estimated geometrical pose between the LCD screen and camera, and 3D coordinates of the specular surface, with the help of the absolute phase collinear constraint. Simulation and experiment results demonstrate that the pose calibration with planar mirror reflection is simple and feasible, and the constraint-bundle adjustment can enhance the 3D coordinate measurement accuracy in fringe-reflection deflectometry.
Output commitment through product bundling: experimental evidence
Hinloopen, J.; Mueller, W.; Normann, H.T.
2011-01-01
We analyze the impact of product bundling in experimental markets. A firm has monopoly power in one market but faces competition by a second firm in another market. We compare treatments where the monopolist can bundle its two products to treatments where it cannot, and we contrast simultaneous and
Feasibility evaluation of x-ray imaging for measurement of fuel rod bowing in CFTL test bundles
International Nuclear Information System (INIS)
Baker, S.P.
1980-06-01
The Core Flow Test Loop (CFTL) is a high temperature, high pressure, out-of-reactor helium-circulating system. It is designed for detailed study of the thermomechanical performance, at prototypic steady-state and transient operating conditions, of electrically heated rods that simulate segments of core assemblies in the Gas-Cooled Fast Breeder reactor demonstration plant. Results are presented of a feasibility evaluation of x-ray imaging for making measurements of the displacement (bowing) of fuel rods in CFTL test bundles containing electrically heated rods. A mock-up of a representative CFTL test section consisting of a test bundle and associated piping was fabricated to assist in this evaluation
An atomistic geometrical model of the B-DNA configuration for DNA-radiation interaction simulations
Bernal, M. A.; Sikansi, D.; Cavalcante, F.; Incerti, S.; Champion, C.; Ivanchenko, V.; Francis, Z.
2013-12-01
In this paper, an atomistic geometrical model for the B-DNA configuration is explained. This model accounts for five organization levels of the DNA, up to the 30 nm chromatin fiber. However, fragments of this fiber can be used to construct the whole genome. The algorithm developed in this work is capable to determine which is the closest atom with respect to an arbitrary point in space. It can be used in any application in which a DNA geometrical model is needed, for instance, in investigations related to the effects of ionizing radiations on the human genetic material. Successful consistency checks were carried out to test the proposed model. Catalogue identifier: AEPZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPZ_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1245 No. of bytes in distributed program, including test data, etc.: 6574 Distribution format: tar.gz Programming language: FORTRAN. Computer: Any. Operating system: Multi-platform. RAM: 2 Gb Classification: 3. Nature of problem: The Monte Carlo method is used to simulate the interaction of ionizing radiation with the human genetic material in order to determine DNA damage yields per unit absorbed dose. To accomplish this task, an algorithm to determine if a given energy deposition lies within a given target is needed. This target can be an atom or any other structure of the genetic material. Solution method: This is a stand-alone subroutine describing an atomic-resolution geometrical model of the B-DNA configuration. It is able to determine the closest atom to an arbitrary point in space. This model accounts for five organization levels of the human genetic material, from the nucleotide pair up to the 30 nm chromatin fiber. This subroutine carries out a series of coordinate transformations
Double-bundle depiction of the anterior cruciate ligament at 3 Tesla
Energy Technology Data Exchange (ETDEWEB)
Adriaensen, M.E.A.P.M. [Atrium Medical Center Parkstad, Department of Radiology, Heerlen (Netherlands); Hogan, B. [Sports Surgery Clinic, Department of Radiology, Dublin (Ireland); Al-Bulushi, H.I.J. [Armed Forces Hospital, Department of Radiology, Muscat (Oman); Kavanagh, E.C. [Mater Misericordiae Hospital, Department of Radiology, Dublin (Ireland)
2012-07-15
Magnetic resonance imaging on 3 Tesla (3T MRI) with arthroscopic correlation has proven to adequately identify the anteromedial bundle (AMB) and posterolateral bundle (PLB) in cadaver knees. The purpose of this study was to describe the depiction of ACL bundle anatomy on 3T MRI in daily practice. In a retrospective cohort study, we included 50 consecutive patients who underwent standard 3T MRI of the knee and had an intact ACL. Two musculoskeletal radiologists independently reviewed all scans for depiction of ACL bundle anatomy using standardized forms. Descriptive statistics were used. Twenty-three right knees (46%) and 27 left knees (54%) were included in the study. Mean age of the patients was 35 years (range 12 to 68 years); 37 patients were male (74%). ACL bundle anatomy was best depicted in the axial plane in 44 knees (88%) and in the coronal plane in six knees (12%). Two bundles were seen in 47 knees (94%). The AMB was completely seen in 45 knees (90%). The PLB was completely seen in 40 knees (80%). Both bundles were completely seen in 37 knees (76%). The double-bundle anatomy of the ACL is visualized in 94% of patients on 3T MRI. Because of potentially associated clinical benefits, we advocate to report separately on the anteromedial bundle and posterolateral bundle in case of anterior cruciate ligament injury of the knee. (orig.)
Geometry of Quantum Principal Bundles. Pt. 1
International Nuclear Information System (INIS)
Durdevic, M.
1996-01-01
A theory of principal bundles possessing quantum structure groups and classical base manifolds is presented. Structural analysis of such quantum principal bundles is performed. A differential calculus is constructed, combining differential forms on the base manifold with an appropriate differential calculus on the structure quantum group. Relations between the calculus on the group and the calculus on the bundle are investigated. A concept of (pseudo)tensoriality is formulated. The formalism of connections is developed. In particular, operators of horizontal projection, covariant derivative and curvature are constructed and analyzed. Generalizations of the first Structure Equation and of the Bianchi identity are found. Illustrative examples are presented. (orig.)
International Nuclear Information System (INIS)
Karwat, H.
1985-02-01
The test consisted in investigating the non-steady material behaviour of a bundle of electrically heated fuel rod simulators with respect to local fuel temperatures, cladding strain, time to burst and local strain at location of burst, together with the thermal hydraulic boundary conditions. The original aim has not been fully achievable. The applied codes for mechanical fuel behaviour largely demonstrated their capabilities for pretest predictions when certain local fluid dynamic parameters are well known to the code users. The difficulties expected with proper analysis of thermal hydraulics of the test were confirmed, caused by the coupling between pin cooling conditions, rod upper plenum calculations and the feedback to clad deformation and burst simulation
Shifting perceptions: a pre-post study to assess the impact of a senior resident rotation bundle.
Fabreau, Gabriel; Elliott, Meghan; Khanna, Suneil; Minty, Evan; Wallace, Jean E; de Grood, Jill; Lewin, Adriane; Brown, Garielle; Bharwani, Aleem; Gilmour, Janet; Lemaire, Jane B
2013-08-29
Extended duty hours for residents are associated with negative consequences. Strategies to accommodate duty hour restrictions may also have unintended impacts. To eliminate extended duty hours and potentially lessen these impacts, we developed a senior resident rotation bundle that integrates a night float system, educational sessions on sleep hygiene, an electronic handover tool, and a simulation-based medical education curriculum. The aim of this study was to assess internal medicine residents' perceptions of the impact of the bundle on three domains: the senior residents' wellness, ability to deliver quality health care, and medical education experience. This prospective study compared eligible residents' experiences (N = 67) before and after a six-month trial of the bundle at a training program in western Canada. Data was collected using an on-line survey. Pre- and post-intervention scores for the final sample (N = 50) were presented as means and compared using the t-test for paired samples. Participants felt that most aspects of the three domains were unaffected by the introduction of the bundle. Four improved and two worsened perception shifts emerged post-intervention: less exposure to personal harm, reduced potential for medical error, more successful teaching, fewer disruptions to other rotations, increased conflicting role demands and less staff physician supervision. The rotation bundle integrates components that potentially ease some of the perceived negative consequences of night float rotations and duty hour restrictions. Future areas of study should include objective measures of the three domains to validate our study participants' perceptions.
Fluid-structure interaction in tube bundles: homogenization methods, physical analysis
International Nuclear Information System (INIS)
Broc, D.; Sigrist, J.F.
2009-01-01
It is well known that the movements of a structure may be strongly influenced by fluid. This topic, called 'Fluid Structure Interaction' is important in many industrial applications. Tube bundles immersed in fluid are found in many cases, especially in nuclear industry: (core reactors, steam generators,...). The fluid leads to 'inertial effects' (with a decrease of the vibration frequencies) and 'dissipative effects' (with higher damping). The paper first presents the methods used for the simulation of the dynamic behaviour of tube bundles immersed in a fluid, with industrial examples. The methods used are based on the Euler equations for the fluid (perfect fluid), which allow to take into account the inertial effects. It is possible to take into account dissipative effects also, by using a Rayleigh damping. The conclusion focuses on improvements of the methods, in order to take into account with more accuracy the influence of the fluid, mainly the dissipative effects, which may be very important, especially in the case of a global fluid flow. (authors)
Simulation of the fuel rod bundle test QUENCH-03 using the system codes ASTEC and ATHLET-CD
International Nuclear Information System (INIS)
Kruse, P.; Koch, M.K.
2011-01-01
The QUENCH-03 test was performed on the 21. of January 1999 at FZK (Forschungszentrum Karlsruhe) to investigate the behaviour on reflood of PWR (Pressurized Water Reactor) fuel rods with little oxidation. This paper presents the results of the simulation of QUENCH-03 performed with the version V1.3 of the integral code ASTEC (Accident Source Term Evaluation Code) which is being developed by IRSN (France) in cooperation with GRS (Germany) and with the program version 2.1A of the mechanistic code ATHLET-CD (Analysis of Thermal-hydraulics of Leaks and Transients - Core Degradation) which is under development by GRS. At first the QUENCH test facility and the QUENCH test program in general are described. The test conduct of the test QUENCH-03 follows as well as a description of the used codes ASTEC and ATHLET-CD with the associated modeling of the test section. The results of this calculation show that during the heat-up and transient phase both codes can calculate bundle and shroud temperatures as well as the hydrogen production in good approximation to the experimental data. During the quench phase and up to the end of the test only the oxidation model PRATER of ASTEC simulates the hydrogen production very well, the other oxidation models of ASTEC cannot calculate to some extent the measured amount of hydrogen. ATHLET-CD underestimates the integral amount at the end of the test. In the ASTEC calculations the temperatures during the quench phase show qualitatively good results, only time delays on some elevations of the bundle could be noticed. ATHLET-CD reproduces the thermal behaviour up to the first temperature escalation very well, after that the temperatures are partly over-estimated. The time delay recognized in the ASTEC calculations are seen as well. The results of the integral code ASTEC emphasize that the calculation of QUENCH-03 is possible and leading to good results concerning hydrogen release and corresponding temperatures. Because the QUENCH-03 test was
International Nuclear Information System (INIS)
Gajapathy, R.; Velusamy, K.; Selvaraj, P.; Chellapandi, P.; Chetal, S.C.
2009-01-01
Preliminary investigations of sodium flow and temperature distributions in heat generating fuel pin bundles with helical spacer wires have been carried out. Towards this, the 3D conservation equations of mass, momentum and energy have been solved using a commercial computational fluid dynamics (CFD) code. Turbulence has been accounted through the use of high Reynolds number version of standard k-ε model, with uniform mesh density respecting wall function requirements. The geometric details of the bundle and the heat flux in are similar to that of the Indian Prototype Fast Breeder Reactor (PFBR) that is currently under construction. The mixing characteristics of the flow among the peripheral and central zones are compared for 7, 19 and 37 fuel pin bundles and the characteristics are extended to a 217 pin bundle. The friction factors of the pin bundles obtained from the present study is seen to agree well with the values derived from experimental correlations. It is found that the normalized outlet velocities in the peripheral and central zones are nearly equal to 1.1-0.9, respectively which is in good agreement with the published hydraulic experimental measurements of 1.1-0.85 for a 91 pin bundle. The axial velocity is the maximum in the peripheral zone where spacer wires are located and minimum in the zones which are diametrically opposite to the respective zone of maximum velocity. The sodium temperature is higher in the zones where the flow area and mass flow rates are less due to the presence of the spacer wires though the axial velocity is higher there. It is the minimum in the peripheral zones where the circumferential flow is larger. Based on the flow and temperature distributions obtained for 19 and 37 pin bundles, a preliminary extrapolation procedure has been established for estimating the temperatures of peripheral and central zones of 217 pin bundle.
International Nuclear Information System (INIS)
Hamid, Mohammed O.A.; Zhang, Bo; Yang, Luopeng
2014-01-01
The big problems facing solar-assisted MED (multiple-effect distillation) desalination unit are the low efficiency and bulky heat exchangers, which worsen its systematic economic feasibility. In an attempt to develop heat transfer technologies with high energy efficiency, a mathematical study is established, and optimization analysis using FSP (field synergy principle) is proposed to support meaning of heat transfer enhancement of a pre-heater in a solar-assisted MED desalination unit. Numerical simulations are performed on fluid flow and heat transfer characteristics in a circular and elliptical tube bundle. The numerical results are analyzed using the concept of synergy angle and synergy number as an indication of synergy between velocity vector and temperature gradient fields. Heat transfer in elliptical tube bundle is enhanced significantly with increasing initial velocity of the feed seawater and field synergy number and decreasing of synergy angle. Under the same operating conditions of the two designs, the total average synergy angle is 78.97° and 66.31° in circular and elliptical tube bundle, respectively. Optimization of the pre-heater by FSP shows that in case of elliptical tube bundle design, the average synergy number and heat transfer rate are increased by 22.68% and 35.98% respectively. - Highlights: • FSP (field synergy principle) is used to investigate heat transfer enhancement. • Numerical simulations are performed in circular and elliptical tubes pre-heater. • Numerical results are analyzed using concept of synergy angle and synergy number. • Optimization of elliptical tube bundle by FSP has better performance
Spontaneous Formation of A Nanotube From A Square Ag Nanowire: An Atomistic View
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).
Productivity of the supply system based on whole-tree bundling
Energy Technology Data Exchange (ETDEWEB)
Laitila, J. (Finnish Forest Research Inst., Joensuu (Finland)), Email: juha.laitila@metla.fi; Jylhae, P. (Finnish Forest Research Inst., Kannus (Finland)), Email: paula.jylha@metla.fi; Kaerhae, K. (Metsaeteho Oy, Helsinki (Finland)), Email: kalle.karha@metsateho.fi
2009-07-01
In the present study, time consumption models for bundle harvesting and forwarding were created by applying regression analyses. The time studies related to on-road transportation were created by applying regression analyses. The time studies related to on-road transportation were focused on comparing the terminal times spent on handling of whole-tree bundles and conventional 5-m pulpwood. The number of whole-tree bundles per truck load and the weights of the payloads were also recorded. The forwarding productivity of whole-tree bundles was about double compared to conventional pulpwood and whole-trees. In on-road transportation, the mean loading and unloading time of whole-tree bundles per truck load was 46 % higher compared to that of conventional 5-m pulpwood. The second prototype of the bundle harvester is under construction, and the time studies are to be continued after accomplishing the machine in the autumn 2009. (orig.)
On turbulence models for rod bundle flow computations
International Nuclear Information System (INIS)
Hazi, Gabor
2005-01-01
In commercial computational fluid dynamics codes there is more than one turbulence model built in. It is the user responsibility to choose one of those models, suitable for the problem studied. In the last decade, several computations were presented using computational fluid dynamics for the simulation of various problems of the nuclear industry. A common feature in a number of those simulations is that they were performed using the standard k-ε turbulence model without justifying the choice of the model. The simulation results were rarely satisfactory. In this paper, we shall consider the flow in a fuel rod bundle as a case study and discuss why the application of the standard k-ε model fails to give reasonable results in this situation. We also show that a turbulence model based on the Reynolds stress transport equations can provide qualitatively correct results. Generally, our aim is pedagogical, we would like to call the readers attention to the fact that turbulence models have to be selected based on theoretical considerations and/or adequate information obtained from measurements
DEFF Research Database (Denmark)
Sommer, Stefan Horst; Lauze, Francois Bernard; Nielsen, Mads
2011-01-01
In the LDDMM framework, optimal warps for image registration are found as end-points of critical paths for an energy functional, and the EPDiff equations describe the evolution along such paths. The Large Deformation Diffeomorphic Kernel Bundle Mapping (LDDKBM) extension of LDDMM allows scale space...
Interplanetary Overlay Network Bundle Protocol Implementation
Burleigh, Scott C.
2011-01-01
The Interplanetary Overlay Network (ION) system's BP package, an implementation of the Delay-Tolerant Networking (DTN) Bundle Protocol (BP) and supporting services, has been specifically designed to be suitable for use on deep-space robotic vehicles. Although the ION BP implementation is unique in its use of zero-copy objects for high performance, and in its use of resource-sensitive rate control, it is fully interoperable with other implementations of the BP specification (Internet RFC 5050). The ION BP implementation is built using the same software infrastructure that underlies the implementation of the CCSDS (Consultative Committee for Space Data Systems) File Delivery Protocol (CFDP) built into the flight software of Deep Impact. It is designed to minimize resource consumption, while maximizing operational robustness. For example, no dynamic allocation of system memory is required. Like all the other ION packages, ION's BP implementation is designed to port readily between Linux and Solaris (for easy development and for ground system operations) and VxWorks (for flight systems operations). The exact same source code is exercised in both environments. Initially included in the ION BP implementations are the following: libraries of functions used in constructing bundle forwarders and convergence-layer (CL) input and output adapters; a simple prototype bundle forwarder and associated CL adapters designed to run over an IPbased local area network; administrative tools for managing a simple DTN infrastructure built from these components; a background daemon process that silently destroys bundles whose time-to-live intervals have expired; a library of functions exposed to applications, enabling them to issue and receive data encapsulated in DTN bundles; and some simple applications that can be used for system checkout and benchmarking.
Two-categorical bundles and their classifying spaces
DEFF Research Database (Denmark)
Baas, Nils A.; Bökstedt, M.; Kro, T.A.
2012-01-01
-category is a classifying space for the associated principal 2-bundles. In the process of proving this we develop a lot of powerful machinery which may be useful in further studies of 2-categorical topology. As a corollary we get a new proof of the classification of principal bundles. A calculation based...
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
Sperm competition promotes diversity of sperm bundles in Ohomopterus ground beetles
Takami, Yasuoki; Sota, Teiji
2007-07-01
Diversification of sperm morphology has been investigated in the context of sperm competition, but the adaptive significance of sperm bundles is still unclear. In analyzing 10 taxa of the genus Carabus subgenus Ohomopterus and one related Carabus ground beetles, we found that dimorphic sperm bundles occurred in most species with varied degrees of bimodality, whereas sperm were generally monomorphic. Comparative analyses with phylogenetically independent contrasts revealed that the sizes of large and small sperm bundles evolved more rapidly than, and were not correlated with, the length of sperm, suggesting more intense selection on sperm bundle sizes and their independent responses to different evolutionary forces. The size of large sperm bundles was positively correlated with male genital morphology (pertinent to displacement of rival spermatophores) and postcopulatory guarding duration as well as male body length, suggesting that larger sperm bundles have been favored when the risk of spermatophore displacement is high. Larger sperm bundles may be advantageous because of their ability to migrate more rapidly into the spermatheca. In contrast, no clear association was detected between the small sperm bundle size and mating traits despite its rapid diversification. The present study provides the first record of heteromorphic sperm bundles, the diversity of which may be promoted by sperm competition.
CFD modeling of secondary flows in fuel rod bundles
International Nuclear Information System (INIS)
Baglietto, Emilio; Ninokata, Hisashi
2004-01-01
An optimized non-linear eddy viscosity model is introduced, for calculations of detailed coolant velocity distribution in a tight lattice fuel bundle. The low Reynolds formulation has been optimized based on DNS data for channel flow. The non-linear stress-strain relationship has been modified in the coefficients to model the flow anisotropy, which causes the formation of turbulence driven secondary flows inside the bundle subchannels. Predictions of the model are first compared to experimental measurements of secondary flows in a triangularly arrayed rod bundle with p/d=1.3. Subsequently wall shear stress and velocity predictions are compared with different experimental data for a rod bundle with p/d=1.17. The model shows to be able to correctly reproduce the scale of the secondary motion, and to accurately reproduce both wall shear stress and velocity distributions inside the rod bundle subchannels. (author)
Reconstruction of intra-bundle fission density profile during a postulated LOCA in a CANDU reactor
Energy Technology Data Exchange (ETDEWEB)
Ilas, D. [Oak Ridge National Laboratory (United States); Rahnema, F. [Georgia Inst. of Technology (United States); Nuclear and Radiological Engineering/Medical Physics Programs, George W. Woodruff School, Georgia Inst. of Technology, Atlanta, GA 30332-0405 (United States); Serghiuta, D. [Canadian Nuclear Safety Commission (Canada); Sarsour, H.; Turinsky, P. J. [North Carolina State Univ. (United States); Stamm' ler, R. [Studsvik Scandpower AS (Norway)
2006-07-01
In this paper, results related to the reconstruction of intra-bundle fission density profile for a 37-pin CANDU-6 bundle with the highest enthalpy deposition during a postulated large LOCA stagnation break in a Bruce B core are presented. Bruce B is a nuclear power plant in Kincardine, Ontario (Canada)), on the shores of Lake Huron with 4 CANDU reactors that are rated at about 750 MWe. The reconstruction of the fuel pin fission densities is based on steady-state, three-dimensional simulations with the Monte Carlo code MCNP for a subset of 27 out of 69 time steps during the first two seconds of the power pulse predicted for the fuel bundle at core location V13/8. Two-group cross section data libraries are generated for MCNP at each time step by the lattice depletion neutron transport code HELIOS-1.7. To include the effect of the surrounding core environment, the calculations are performed with time-dependent albedo boundary conditions inferred from a full core simulation of the transient by the nodal diffusion code NESTLE with HELIOS homogenized cross-sections. It is found that the local peaking factor (LPF) in the outer ring varies during the transient, but never exceeds its value before the transient. Inclusion of the core environment increases the LPF in the outer ring. For the analyzed case, the increase is 0.72% with a relative error of 0.01% for the LPF before the transient and 0.55% (with a relative error of 0.01%) for the maximum average LPF during the transient. The latter is based on only four selected transient time points. Note that the immediate environment of the 'hot bundle' does not contain any reactivity devices or other perturbing factors. As a result, the increases observed in the LPF in the outer ring may not be representative of the situations in which 'other' core environment perturbing factors are present. To determine the effect of these factors on the LPF, further analyses of a bundle in the proximity of control devices
Time-dependent fiber bundles with local load sharing. II. General Weibull fibers.
Phoenix, S Leigh; Newman, William I
2009-12-01
Fiber bundle models (FBMs) are useful tools in understanding failure processes in a variety of material systems. While the fibers and load sharing assumptions are easily described, FBM analysis is typically difficult. Monte Carlo methods are also hampered by the severe computational demands of large bundle sizes, which overwhelm just as behavior relevant to real materials starts to emerge. For large size scales, interest continues in idealized FBMs that assume either equal load sharing (ELS) or local load sharing (LLS) among fibers, rules that reflect features of real load redistribution in elastic lattices. The present work focuses on a one-dimensional bundle of N fibers under LLS where life consumption in a fiber follows a power law in its load, with exponent rho , and integrated over time. This life consumption function is further embodied in a functional form resulting in a Weibull distribution for lifetime under constant fiber stress and with Weibull exponent, beta. Thus the failure rate of a fiber depends on its past load history, except for beta=1 . We develop asymptotic results validated by Monte Carlo simulation using a computational algorithm developed in our previous work [Phys. Rev. E 63, 021507 (2001)] that greatly increases the size, N , of treatable bundles (e.g., 10(6) fibers in 10(3) realizations). In particular, our algorithm is O(N ln N) in contrast with former algorithms which were O(N2) making this investigation possible. Regimes are found for (beta,rho) pairs that yield contrasting behavior for large N. For rho>1 and large N, brittle weakest volume behavior emerges in terms of characteristic elements (groupings of fibers) derived from critical cluster formation, and the lifetime eventually goes to zero as N-->infinity , unlike ELS, which yields a finite limiting mean. For 1/21 but with 0