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The dynamic mechanical properties and molecular weight distribution of two experimental polymer bonded explosives, X-0287 and X-0298, maintained at 23, 60, and 74/sup 0/C for 3 years were examined. X-0287 is 97% 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane explosive, 1.8% Kraton G-1650, and 1.2% B/sup 2/ was 170. X-0298 is 97.4% explosive, 1.4% Kraton G-1650, and 1.2% Cenco Hi-vac oil. The relaxation associated with the Kraton rubber block glass transition is observed in both X-0287 and X-0298. In the unaged X-0298 it occurs at -59/sup 0/C and in the aged explosive at 50/sup 0/C. This is caused by migration of the oil plasticizer out of the explosive. In X-0287 the Kraton rubber block T/sub g/ is weak and broad due to the presence of the wax plasticizer. X-0287 has a second broad relaxation associated with the melting of the wax from 10 to 65/sup 0/C. The molecular weight of the Kraton binder decreased with increasing ...

UK PubMed Central (United Kingdom)

Combined QM(PM3)/MM molecular dynamics simulations together with QM(DFT)/MM optimizations for key configurations have been performed to elucidate the enzymatic catalysis mechanism on the detoxification...Full Text Available

UK PubMed Central (United Kingdom)

A parallel bundle of transmembrane (TM) alpha-helices surrounding a central pore is present in several classes of ion channel, including the nicotinic acetylcholine receptor (nAChR). We have modeled...Full Text Available

UK PubMed Central (United Kingdom)

We use a novel normal mode analysis of an elastic network model drawn from configurations generated during microsecond all-atom molecular dynamics simulations to analyze the mechanism of auto-inhibition...Full Text Available

International Nuclear Information System (INIS)

This paper shows how molecular theory paves the way for accelerated aging tests of safety-related equipment in nuclear power plants, as required by NRC qualification programs. Arrhenius' model, based on an equation, provides useful information regarding the extent of molecular change as a function of time and temperature. Critical to determining the aging characteristics and qualified life of organic materials is the activation energy concept, which is derived from information gathered when the molecular reaction of the material is documented over the entire life cycle. In accelerated-aging applications, the importance of the model lies in characterizing the chemical related reactions of materials. The problem with the Arrhenius approach is that, in generating a testing period of reasonable duration, a rather high test temperature must be selected which may lead to an added and ...

Energy Technology Data Exchange (ETDEWEB)

In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed 'on the fly' using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.

International Nuclear Information System (INIS)

Dynamical models are presented that start with interstellar gas in an initial diffuse state and consider their gravitational collapse and the formation of dense cores. Frozen-in tangled magnetic fields are included to mimic forces that might oppose gravitational contraction and whose effectiveness may increase with increasing core densities. Results suggest the possibility that dense cloud cores may be dynamically evolving ephemeral objects, such that their lifespan at a given core density decreases as that density increases. 66 refs.

International Nuclear Information System (INIS)

The antisymmetric many-body trial state which describes a system of interacting fermions is parametrized in terms of localized wave packets. The equations of motion are derived from the time-dependent quantum variational principle. The resulting fermionic molecular dynamics (FMD) equations include a wide range of semi-quantal to classical physics extending from deformed Hartree-Fock theory to newtonian molecular dynamics. Conservation laws are discussed in connection with the choice of the trial state. The model is applied to heavy-ion collisions with which its basic features are illustrated. The results show a great variety of phenomena including deeply inelastic collisions, fusion, incomplete fusion, fragmentation, neck emission, promptly emitted nucleons and evaporation. ((orig.)).

Energy Technology Data Exchange (ETDEWEB)

Million-atom molecular-dynamics (MD) simulations are performed to study the structure, mechanical properties, and dynamic fracture in nanophase Si{sub 3}N{sub 4}. The authors find that intercluster regions are highly disordered: 50% of Si atoms in intercluster regions are three-fold coordinated. Elastic moduli of nanophase Si{sub 3}N{sub 4} as a function of grain size and porosity are well described by a multiphase model for heterogeneous materials. The study of fracture in the nanophase Si{sub 3}N{sub 4} reveals that the system can sustain an order-of-magnitude larger external load than crystalline Si{sub 3}N{sub 4}. This is due to branching and pinning of the crack front by nanoscale microstructures.

UK PubMed Central (United Kingdom)

BackgroundGene promoters can be in various epigenetic states and undergo interactions with many molecules in a highly transient, probabilistic and combinatorial way, resulting in...Full Text Available

Science.gov (United States)

We consider a unified model of Fe ion acceleration in the solar corona. The model comprises charge-changing processes, Coulomb energy losses, and both regular and stochastic acceleration. At a given acceleration scenario, the type of acceleration is found to have a minor effect on the mean charge states, but the shapes of the charge-state distributions produced by regular acceleration and by stochastic acceleration are different. During a continual acceleration at coronal temperatures, iron ions typically follow rising trajectories on the charge-energy plane. These trajectories are situated below the mean equilibrium charge curve defined from the balance of ionization and recombination at fixed energy. During stopping, the iron ions cross the equilibrium charge curve and run through a series of charge states above the mean equilibrium charge ...

Energy Technology Data Exchange (ETDEWEB)

Recent experiments have explored the use of a free-electron laser (FEL) as a buncher for a microwave two-beam accelerator, and the subsequent driving of a standing-wave rf output cavity. Here the authors present a deeper analysis of the longitudinal dynamics of the electron bunches as they are transported from the end of the FEL and through the output cavity. In particular, the authors examine the effect of the transport region and cavity aperture to filter the bunched portion of the beam.

British Library Electronic Table of Contents (United Kingdom)

Predicted by stochastic models and observed experimentally in a number of isomerization reactions, viscosity-induced solvent effects manifest themselves in a significant departure of the reaction rates from the values expected on the basis of transition state theory. These effects are well understood within the framework of stochastic models; however, the predictive power of such models is limited by the fact that their parameters are not readily available. Experiment and molecular dynamics (MD) simulations can provide such information and can serve as the testing grounds for various stochastic models. In real solvents, a change in viscosity is inevitably associated with variation of at least one of the three factors - temperature, pressure, or solvent identity, resulting in different solv...

British Library Electronic Table of Contents (United Kingdom)

Abstract The electrochemical properties of a perfluorosulfonic acid (PFSA) membrane are estimated using a combination of molecular dynamics simulation and statistical thermodynamic model. We obtain all parameters in an ionic conductivity model from an atomistic simulation and remove all adjusted model parameters. From a microscopic point of view, the hydrated PFSA membrane shows micro-phase segregation which separated into hydrophilic and hydrophobic phases. Our present work originates with this phenomenon and we treat this phase segregation as if it is a continuous phase for each of which the proton (H+) is transported inside the PFSA membrane/solvent (water and alcohols) mixture. The chemical potential for a given system is estimated using a molecular simulation technique to predict the ...

International Nuclear Information System (INIS)

A formalism for the dynamical treatment of the molecular orbitals of valence nucleons in nucleus-nucleus collisions is developed with the use of the coupled-reaction-channel (CRC) method. The Coriolis coupling effects as well as the finite mass effects of the nucleon are taken into account in this model, of rotating molecular orbitals, RMO. First, the validity of the concept is examined from the viewpoint of the multi-step processes in a standard CRC calculation for systems containing two identical [core] nuclei. The calculations show strong CRC effects particularly in the case where the mixing of different l-parity orbitals - called hybridization in atomic physics - occurs. Then, the RMO representation for active nucleons is applied to the same systems and compared to the CRC results. Its validity is investigated with respect to the radial motion (adiabaticity) and the rotation of the molecular axis ...

British Library Electronic Table of Contents (United Kingdom)

The results of following the oxidative degradation of a plastic-bonded explosive (PBX 9501) are reported. Into over 1100 sealed containers were placed samples of PBX 9501 and combinations of its components and aged at relatively low temperatures to induce oxidative degradation of the samples. One of the components of the explosive is a poly(ester urethane) polymer and the oxidative degradation of the samples were following by measuring the molecular weight change of the polymer by gel permeation chromatography (coupled with both differential refractive index and multiangle laser light scattering detectors). Multiple temperatures between 40 and 64 degreeC were used to accelerate the aging of the samples. Interesting induction period behavior, along with both molecular weight increasing (cro...

Energy Technology Data Exchange (ETDEWEB)

The paper presents the integration of the SIMBAD space charge module in the UAL framework. SIMBAD is a Particle-in-Cell (PIC) code. Its 3-D Parallel approach features an optimized load balancing scheme based on a genetic algorithm. The UAL framework enhances the SIMBAD standalone version with the interactive ROOT-based analysis environment and an open catalog of accelerator algorithms. The composite package addresses complex high intensity beam dynamics and has been developed as part of the FAIR SIS 100 project.

Science.gov (United States)

Orientational constraints obtained from solid state NMR experiments on anisotropic samples are used here in molecular dynamics (MD) simulations for determining the structure and dynamics of several different membrane-bound molecules. The new MD technique is based on the inclusion of orientation dependent pseudo-forces in the COSMOS-NMR force field. These forces drive molecular rotations and re-orientations in the simulation, such that the motional time-averages of the tensorial NMR properties approach the experimentally measured parameters. The orientational-constraint-driven MD simulations are universally applicable to all NMR interaction tensors, such as chemical shifts, dipolar couplings and quadrupolar interactions. The strategy does not depend on the initial choice of coordinates, and is in principle suitable for any flexible molecule. To test the method on three systems of increasing complexity, ...

International Nuclear Information System (INIS)

Orientational constraints obtained from solid state NMR experiments on anisotropic samples are used here in molecular dynamics (MD) simulations for determining the structure and dynamics of several different membrane-bound molecules. The new MD technique is based on the inclusion of orientation dependent pseudo-forces in the COSMOS-NMR force field. These forces drive molecular rotations and re-orientations in the simulation, such that the motional time-averages of the tensorial NMR properties approach the experimentally measured parameters. The orientational-constraint-driven MD simulations are universally applicable to all NMR interaction tensors, such as chemical shifts, dipolar couplings and quadrupolar interactions. The strategy does not depend on the initial choice of coordinates, and is in principle suitable for any flexible molecule. To test the method on three systems of increasing complexity, ...

Energy Technology Data Exchange (ETDEWEB)

Polyester WPC (wood-polymer composite) systems are one of the promising materials for multiple uses increasing the mechanical properties, provided that their dimensional stability can be improved. Possibility was pursued for the improvement in the dimensional stability of the polyester WPC systems prepared by electron beam irradiation. The impregnation of the mixture of polyester and monomer into both oven-dried beech veneers and preswollen wood was followed by mutual irradiation process. Polymerization was carried out at total dosage of 6 Mrad to the respective surfaces of samples by an electron beam accelerator, and the reaction was completed by heating at 80 deg C for 24 hr. The dimensions of the samples were measured primarily in the tangential direction, and their dynamic modulus and loss modulus were measured by a Rheovibron DDV-2 and the vibrating reed method. The results and the discussion are given for the reaction mode of ...

CERN Document Server

The measurements performed at CERN on prototypes and first pre-series main dipole magnets confirm the need of an active control of the Large Hadron Collider to compensate the dynamic field changes during the proton beam injection and acceleration. This control requires in turn an accurate forecast of the magnetic field in the accelerator. We plan to predict the field on the basis of two elements: theoretical field models tailored through the accumulated knowledge of the main magnets during series tests, and an on-line measurement system running on few reference magnets tracking the LHC current cycle. Data coming from this "Multipoles Factory" will result from the fusion of the two sources. Based on this system we foresee to deliver calibration information for pre-defined accelerator cycles as well as real time information for the active control. In this paper we report the conceptual design of the ...

Energy Technology Data Exchange (ETDEWEB)

This paper describes the design and operating experience with a high performance control system tailored to the requirements of the SuperHILAC accelerator. A large number (20) of the latest 16-bit microcomputer boards are used in a parallel-distributed manner to get a high system bandwidth. Because of the high bandwidth, software costs and complexity are significantly reduced. The system by its very nature and design is easily upgraded and repaired. Dynamically assigned and labeled knobs, together with touch-panels, allow a flexible and efficient operator interface. An X-Y vector graphics system provides for display and labeling of real-time signals as well as general plotting functions. This control system allows attachment of a powerful auxiliary computer for scientific processing with access to accelerator parameters.

Energy Technology Data Exchange (ETDEWEB)

The buckling behaviors of double-walled carbon nanotubes (DWCNTs) under torsion are investigated by using molecular dynamics (MD) simulations. The effect of length on the torsional buckling behaviors of DWCNTs is examined for the first time. The simulation results show that the DWCNTs experience gradual or simultaneous buckling deformations depending on their lengths. In addition, the effect of the inner tube in a DWCNT on its torsional buckling behavior is also examined. The presence of the inner tube triggers van der Waals (vdW) interactions between it and the outer tube and thus leads to a stiffening effect of the DWCNT against torsional deformation. Whether the ends of the inner tube are free or fixed and whether it is subject to a torque or not, the critical torque and the critical torsional angle of the outer tube are only marginally affected.

British Library Electronic Table of Contents (United Kingdom)

Thin films of Ni and Ni alloy have been widely used in microelectromechanical systems (MEMS) and magnetic storage systems. As the dimensions of components in these systems decrease to the micro-scale, even the nano-scale, the interfacial phenomena significantly differ to the counterparts on the macro-scale. A better understanding of micro-/nano-tribology will benefit the fabrication of the small components. In this manuscript parallel molecular dynamics (MD) simulations have been conducted to investigate the nanoscratch behavior of nickel. The simulations are performed for two cases with different indenter shapes. Case I has a sharp indenter, while the indenter in Case II is blunt. It has been found that the indenter shape significantly influences the nanoscratch deformation. The sharp ind...

British Library Electronic Table of Contents (United Kingdom)

Abstract The air-water interface presents several interesting features, namely a) a molecularly flat environment, b) a boundary region between two phases with different dielectric constants, c) permits or promotes dynamic interactions within the interface region, and d) a point of interaction between hydrophobic compounds and aqueous molecules. Accordingly, Langmuir monolayers at the air-water interface have several unique characteristics and properties, which require investigation. In this review-type personal account, typical examples of molecular recognition and molecular patterning at air-water interfaces are first introduced, followed by descriptions of specific and unusual properties of monolayers on water. In addition, two examples of our own results concerning Langmuir monolayers a...

CERN Document Server

We have used the SINFONI integral field spectrograph to map the near-infrared K-band emission lines of molecular and ionised hydrogen in the central regions of two cool core galaxy clusters, Abell 2597 and Sersic 159-03. Gas is detected out to 20 kpc from the nuclei of the brightest cluster galaxies and found to be distributed in clumps and filaments around it. The ionised and molecular gas phases trace each other closely in extent and dynamical state. Both gas phases show signs of interaction with the active nucleus. Within the nuclear regions the kinetic luminosity of this gas is found to be somewhat smaller than the current radio luminosity. Outside the nuclear region the gas has a low velocity dispersion and shows smooth velocity gradients. There is no strong correlation between the intensity of the molecular and ionised gas emission and either the radio or X-ray emission. The ...

CERN Document Server

The non-thermal supernova remnant RX J1713.7-3946 (G347.3-0.5) has recently been shown to be a site of cosmic ray (CR) electron acceleration to TeV energies (Muraishi et al. 2000). Here we present evidence that this remnant is also accelerating CR nuclei. Such nuclei can interact with ambient interstellar gas to produce high energy gamma-rays via the decay of neutral pions. We associate the unidentified EGRET GeV gamma- ray source 3EG J1714-3857 with a massive (~3*10 5 Mo) and dense (~500 nucleons cm -3) molecular cloud interacting with RX J1713.7-3946. Direct evidence for such interaction is provided by observations of the lowest two rotational transitions of CO in the cloud; as in other clear cases of interaction, the CO(J=2-1)/CO(J=1-0) ratio is significantly enhanced. Since the cloud is of low radio and X-ray brightness, CR electrons cannot be responsible for the bulk of its GeV emission there. A picture thus emerges ...

International Nuclear Information System (INIS)

The nuclear power plants with WWER type reactors are characterized by horizontally situated steam generators (SG). During seismic event the horizontal and vertical ground accelerations induce fluid motion in directions of longitudinal and transversal axis. Resulting dynamic forces act on the SG attachment and could cause the failure of screws. In obvious PSA scenarios, these phenomena are classified as a indirect induced LOCA. In this paper the effects of transversal sloshing of fluid are analyzed.

Energy Technology Data Exchange (ETDEWEB)

Buried ridge stripe lasers have been grown on InP in two steps by gas source molecular beam epitaxy. The active structure consists of a compressively strained layer multi quantum well with an equivalent wavelength emission at 1.5 [mu]m. The stripe was defined by reactive ion etching. A threshold current of 22 mA was reproducibly obtained on a laser length of 500 [mu]m. A CW output power of 48 mW per facet was achieved. In addition, preliminary accelerated aging tests have shown the high reliability the structure. (orig.)

International Nuclear Information System (INIS)

In this paper the authors present a design study on the longitudinal dynamics of a relativistic klystron two-beam accelerator (RK-TBA) scheme which has been proposed as a power source candidate for a 1 TeV next linear collider (NLC). They address the issue of maintaining stable power output at desired level for a 300-m long TBA with 150 extraction cavities and present their simulation results to demonstrate that it can be achieved by inductively detuning the extraction cavities to counter the space charge debunching effect on the drive beam. They then carry out simulation study to show that the beam bunches desired by the RK-TBA can be efficiently obtained by first chopping an initially uniform beam of low energy into a train of beam bunches with modest longitudinal dimension and then using the open-quotes adiabatic captureclose quotes scheme to bunch and accelerate these beam bunches into tight bunches at the operating ...

International Nuclear Information System (INIS)

Radial distribution functions of liquid sodium and caesium at 100"0C have been calculated by the method of molecular dynamics with interionic pair potentials derived from Heine-Abarenkov-Shaw type model potential. The results were found to be in good agreement with recent experimental data. (Auth.).

Energy Technology Data Exchange (ETDEWEB)

We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum of interacting electrons in quantum wells, and for the electronic properties of dense fluid deuterium in a uniform magnetic field.

Energy Technology Data Exchange (ETDEWEB)

As part of a comprehensive simulation of a prototype locomotive propulsion system, a detailed model has been developed which predicts the dynamic response of an experimental 2-stroke, turbocharged and intercooled diesel engine. Engine fueling and brake torque are computed from regression equations derived from an extensive data base. Corrections are applied to the calculated steady-state torque to account for dynamic deviations of in-cylinder trapped air-fuel ratio from the steady-state value. The engine simulation accurately represents the operation of the turbo-charger, which is gear-driven at low turbocharger speeds, and freewheels through an overrunning clutch when exhaust energy accelerates the turbocharger beyond its geared speed. Engine fueling level, ie, rack, is determined from a dynamic simulation of an electrohydraulic governor which responds to the difference between the desired and the ...

Energy Technology Data Exchange (ETDEWEB)

The deactivation rate of a resid hydrotreating catalyst is determined by a complex set of factors involving both chemical and physical changes in the catalyst structure. The various chemical changes that are associated with resid conversion involve thermal and catalytic steps of relatively large molecular weight species with the overall rates significantly affected by mass transfer limitations. The deposition of coke and the variation in the effective promoter level by the accumulation of metals deposited from the resid are the principal factors governing deactivation. The relative importance of mass transfer restrictions on activity and catalyst deactivation can be observed in studies where the average pore diameter of the catalyst has been varied. Several models have been proposed to characterize the deactivation of resid hydroprocessing catalysts. In this paper, the authors discuss some accelerated aging tests with a relatively large pore ...

Science.gov (United States)

Motion Camouflage (MC) is illuminated as a novel strategy in counterattacking anti-satellite by way of stealth trajectory scheduling. The dynamics model of MC in space is developed and a quadratic function with three boundary constraints is employed for trajectory determination. Based on the model a scenario is set to run the simulation. The results indicate given the designed acceleration input, the predator will be moved following a prescribed route, which precisely locates the predator between two objects at each time instant. In the last approaching phase, the motion is achieved with a big bumping rate which guarantees the power of this striking. Methods for deriving minimum fuel cost in the fixed approaching duration and the minimum approaching duration in limited acceleration input are proposed and are verified in the simulation. At last, camouflage is recognized as a multi-faceted affair, in which stealth trajectory ...

CERN Document Server

A novel algebraic topology approach to supersymmetry (SUSY) and symmetry breaking in quantum field and quantum gravity theories is presented with a view to developing a wide range of physical applications. These include: controlled nuclear fusion and other nuclear reaction studies in quantum chromodynamics, nonlinear physics at high energy densities, dynamic Jahn-Teller effects, superfluidity, high temperature superconductors, multiple scattering by molecular systems, molecular or atomic paracrystal structures, nanomaterials, ferromagnetism in glassy materials, spin glasses, quantum phase transitions and supergravity. This approach requires a unified conceptual framework that utilizes extended symmetries and quantum groupoid, algebroid and functorial representations of non-Abelian higher dimensional structures pertinent to quantized spacetime topology and state space geometry of quantum operator algebras. Fourier ...

Science.gov (United States)

This report presents highlights of activities in the Acceleartor Technology (AT) Division from April through December 1978. The report is divided into 10 sections to cover work done by the four groups that make up AT Division (AT-1, AT-2, AT-3, and AT-4). Section I is a brief summary of the whole report. Sections II through VI describe work done by At-1, the Linac Technology Group. Subjects covered are the Pion Generation for Medical Irradiation Program, the Electronuclear Fuel-Producing Accelerator Program, the Gyrocon rf Amplifier Program, the Electron Linear Accelerator Program, and the Free Electron Laser Program. Section VII covers the Linear Accelerator Beam Dynamics development, and Sec. VIII deals with work with the H/sup -/ Ion Source. Most of the work in Secs. VII and VIII was done by AT-2, the Special Projects Group, although work on factors influencing emittance growth was done by MP-9, and ...

CERN Document Server

In this paper we present results of using parallel supercomputers to simulate beam dynamics in next-generation high intensity ion linacs. Our approach uses a three-dimensional space charge calculation with six types of boundary conditions. The simulations use a hybrid approach involving transfer maps to treat externally applied fields (including rf cavities) and parallel particle-in-cell techniques to treat the space-charge fields. The large-scale simulation results presented here represent a three order of magnitude improvement in simulation capability, in terms of problem size and speed of execution, compared with typical two-dimensional serial simulations. Specific examples will be presented, including simulation of the spallation neutron source (SNS) linac and the Low Energy Demonstrator Accelerator (LEDA) beam halo experiment.

British Library Electronic Table of Contents (United Kingdom)

In this article, we present our consistent efforts to explore the dynamical pathways of the migration of electronic radiation by using ultrafast (picosecond/femtosecond time scales) F?rster resonance energy transfer (FRET) technique. The ultrafast non-radiative energy migration from an intrinsic donor fluorophore (Tryptophan, Trp214) present in domain IIA of a transporter protein human serum albumin (HSA) to various non-covalently/covalently attached organic/inorganic chromophores including photoporphyrin IX (PPIX), polyoxovanadate [V15As6O42(H2O)]-6 clusters (denoted as V15) and CdS quantum dots (QDs) has been explored. We have also used other covalently/non-covalently attached extrinsic fluorogenic donors (NPA, ANS) in order to exploit the dynamics of resonance energy migration of an enz...

Energy Technology Data Exchange (ETDEWEB)

The detection of explosives is a notoriously difficult problem, especially at stand-off distances, due to their (generally) low vapor pressure, environmental and matrix interferences, and packaging. We are exploring optimal dynamic detection to exploit the best capabilities of recent advances in laser technology and recent discoveries in optimal shaping of laser pulses for control of molecular processes to significantly enhance the standoff detection of explosives. The core of the ODD-Ex technique is the introduction of optimally shaped laser pulses to simultaneously enhance sensitivity of explosives signatures while reducing the influence of noise and the signals from background interferents in the field (increase selectivity). These goals are being addressed by operating in an optimal nonlinear fashion, typically with a single shaped laser pulse inherently containing within it coherently locked control and probe sub-pulses. With sufficient ...

CERN Document Server

We analytically work out the orbital effects caused by a Rindlertype extra-acceleration ARin which naturally arises in some recent models of modified gravity at large distances. In particular, we focus on the perturbations induced by it on the two-body range {\\rho} and range-rate {\\rho}\\cdot which are commonly used in satellite and planetary investigations as primary observable quantities. The constraints obtained for ARin by comparing our calculations with the currently available range and range-rate residuals for some of the major bodies of the solar system, obtained without explicitly modeling ARin, are 1 - 2 \\times 10-13 m s-2 (Mercury and Venus), 1 \\times 10-14 m s-2 (Saturn), 1 \\times 10-15 m s-2 (Mars), while for a terrestrial Rindler acceleration we have 5 \\times 10-16 m s-2 (Moon). Another approach which could be followed consists of taking into account ARin in re-processing all the available data sets with accordingly modified ...

International Nuclear Information System (INIS)

In this thesis, a new ab-initio method for molecular dynamics within the framework of density functional theory was developed and implemented. It is strongly related to the projector-augmented-wave method (PAW) by P. Bloechl, but also includes elements of a pseudocharge method proposed by M. Weinert for the full-potential linearized augmented plane wave method (FLAPW). Like the FLAPW-method, the PAW-method is an all-electron method. In the later case, the hamiltonian takes quite a simple form similar to the one obtained when using normconserving Kleinman-Bylander-type pseudopotentials or ultrasoft Vanderbilt pseudopotentials. The PAW-method allows for an efficient calculation of systems containing virtually any element of the periodic table, including those which require high numerical effort when treated using normconserving pseudopotentials (e.g. 2p-elements like oxygen or 3d-transitional metals like copper). In addition, a higher accuracy ...

International Nuclear Information System (INIS)

Angelin Pedra is a specie found in the north of Mato Grosso State in Brazil, where an expressive volume of waste of this wood is produced. An alternative to recycle this waste is to produce wood plastic composites. However, structural and chemical investigations are fundamental to generate information for this use. In the present work, low field NMR was used to determine the spin-lattice and spin-spin relaxation times with objective to investigate the molecular dynamic behavior of the alburnu and cerne regions of Angelin Pedra aiming at a potential use of this waste wood in polymeric composites. The results of the proton spin-lattice relaxation time (T1H) and the proton spin-spin relaxation time (T2H) showed at least three different mobility domains for both regions. Among the values, one was very flexible and other was rigid. Knowing that wood is a polymer composite basically constituted by cellulose, hemicellulose and lignin can attribute the ...

Energy Technology Data Exchange (ETDEWEB)

We have performed a detailed analysis of water clustering and percolation in hydrated Nafion configurations generated by classical molecular dynamics simulations. Our results show that at low hydration levels H2O molecules are isolated and a continuous hydrogen-bonded network forms as the hydration level is increased. Our quantitative analysis has established a hydration level (?) between 5 and 6 H2O/SO3- as the percolation threshold of Nafion. We have also examined the effect of such a network on proton transport by studying the structural diffusion of protons using the quantum hopping molecular dynamics method. The mean residence time of the proton on a water molecule decreases by two orders of magnitude when the ? value is increased from 5 to 15. The proton diffusion coefficient in Nafion at a ? value of 15 is about 1.1x10-5 cm2/s in agreement with experiment. The results provide quantitative ...

International Nuclear Information System (INIS)

In the present paper we propose a model of physical phenomena behind the front face of the electrodes in an impulse plasma accelerator. The model is based on the results of recent experimental observations and measurements. It correlates plasma dynamics with mechanism of phenomena in a column of pinching plasma. On the contrary to the previous model the current one suggests the series of relatively short pulses of metallic ions from the erosion of electrode material. Till now the pinch was treated rather as a nearly continuous source of metallic plasma, feeding the process with ions from the erosion of electrode material. (author)

Energy Technology Data Exchange (ETDEWEB)

Computational fluid dynamics(CFD) code FLUENT was used to simulate the thermal hydraulic processes occurring in conceptual design of the accelerator-driven subcritical reactor(ADSR) liquid lead target. The purpose of the analysis is to investigate the thermal hydraulic characteristics of liquid lead as ADSR target material with various target geometries and injection locations of proton beam. In the calculation analysis, the local temperature of the liquid lead target rises to the boiling temperature very rapidly. When the proton beam is injected from the bottom of the target system, the duration time to reach the boiling temperature is longer and the temperature distribution is flatter than other cases.

Energy Technology Data Exchange (ETDEWEB)

We report the direct molecular dynamics simulations for molecular ball bearings composed of fullerene molecules (C{sub 60} and C{sub 20}) and multi-walled carbon nanotubes. The comparison of friction levels indicates that fullerene ball bearings have extremely low friction (with minimal frictional forces of 5.283 x 10{sup -7} and 6.768 x 10{sup -7} nN/atom for C{sub 60} and C{sub 20} bearings) and energy dissipation (lowest dissipation per cycle of 0.013 and 0.016 meV/atom for C{sub 60} and C{sub 20} bearings). A single fullerene inside the ball bearings exhibits various motion statuses of mixed translation and rotation. The influences of the shaft's distortion on the long-ranged potential energy and normal force are discussed. The phonic dissipation mechanism leads to a non-monotonic function between the friction and the load rate for the molecular bearings.

Science.gov (United States)

We have developed a transportable container based direct detection Doppler lidar based on the double-edge molecular technique. The pulsed solid state system was built at the University of Geneva. It was used to make range resolved measurements of the atmospheric wind field as part of the VALID campaign at the Observatoire de Haute Provence in Provence, France in July 1999. Comparison of our lidar wind measurements, which were analyzed without knowledge of the results of rawinsonde measurements made under the supervision of ESA, show good agreement with these rawinsondes. These are the first Doppler lidar field measurements made with an eyesafe direct detection molecular-based system at 355 nm and serve as a demonstrator for future spaceborne direct detection wind systems such as the Atmospheric Dynamics mission. Winds are an important contributor to sea surface temperature measurements made with the Tropical Rainfall ...

Energy Technology Data Exchange (ETDEWEB)

We review the development and application of kinetic Monte Carlo simulations to investigate defect and dopant diffusion in ion implanted silicon. In these type of Monte Carlo models, defects and dopants are treated at the atomic scale, and move according to reaction rates given as input principles. These input parameters can be obtained from first principles calculations and/or empirical molecular dynamics simulations, or can be extracted from fits to experimental data. Time and length scales differing several orders of magnitude can be followed with this method, allowing for direct comparison with experiments. The different approaches are explained and some results presented.

Energy Technology Data Exchange (ETDEWEB)

The solvation properties of a chlorine ion in small water clusters are investigated using state-of-the-art statistical mechanics. The simulations employ the polarizable water model developed recently by Dang [J. Chem. Phys. [bold 97], 2659 (1992)]. The ion--water interaction potentials are defined such that the successive binding energies for the ionic clusters, and the solvation enthalpy, bulk vertical binding energy, and structural properties of the aqueous solution agree with the best available results obtained from experiments. Simulated vertical electron binding energies of the ionic clusters Cl[sup [minus

International Nuclear Information System (INIS)

The compressive and torsional buckling behavior of carbon nanotube bundles at room temperature is examined with classical molecular dynamics simulation. The critical compressive load and stiffness of a single carbon nanotube in the bundle are found to be similar to those of individual carbon nanotubes. However, the critical torsional moment and stiffness of a single carbon nanotube in the bundle are found to be higher than those of individual carbon nanotubes. In addition, this study demonstrates that van der Waals interactions between the nanotubes in the bundle significantly affect the critical compressive load of the nanotube bundle.

Energy Technology Data Exchange (ETDEWEB)

The object and the purpose of the present work was to develop, to assemble and to start running a new TOF (time of flight) mass spectrometer for imaging SNMS analytic which is optimized for the analysis of highly molecular secondary ions. The most important purpose was the characterization of the TOF mass spectrometer. The obtained mass spectra of indium, tantalum and silver clusters reflect the excellent properties of the TOF mass spectrometer for the detection of large clusters with good detection efficiency up to masses of 16000 amu. The possibility of the deflection of selected saturated atom and cluster peaks serves for further improvement of the detection efficiency for large molecules. The accessible mass resolution was determined to be of the order of m/{delta}m=1000 in the high mass region. Numerous measurements were carried out to characterize the useful yield of this spectrometer. For a best possible adaptation of the TOF mass spectrometer for the ...

Energy Technology Data Exchange (ETDEWEB)

The mathematical apparatus of quantum-mechanical angular momentum (re)coupling, developed originally to describe spectroscopic phenomena in atomic, molecular, optical and nuclear physics, is embedded in modern algebraic settings which emphasize the underlying combinatorial aspects. SU(2) recoupling theory, involving Wigner's 3nj symbols, as well as the related problems of their calculations, general properties, asymptotic limits for large entries, nowadays plays a prominent role also in quantum gravity and quantum computing applications. We refer to the ingredients of this theory-and of its extension to other Lie and quantum groups-by using the collective term of 'spin networks'. Recent progress is recorded about the already established connections with the mathematical theory of discrete orthogonal polynomials (the so-called Askey scheme), providing powerful tools based on asymptotic expansions, which correspond on the physical side to ...

CERN Document Server

Factoring Potential Accelerator Transmutation of Waste Demonstrations into Accelerator Production of Tritium Design Planning

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

International Nuclear Information System (INIS)

The present article outlines major features of the free electron laser (FEL) and reviews research and development of FEL. Relations among the oscillation frequency, electron beam parameters and wiggler parameters, the physical mechanism of amplification and the physical process of saturation are discussed to identify the difference between FEL and other lasers. The report also outlines techniques for accelerators which are used to generate high-quality, high-energy electron beams required for FEL experiments. Techniques to achieve a short wavelength, high output and high efficiency, and applications of FEL are also discussed. FEL consists of an electron accelerator, wiggler and optical resonator. In FEL, electron beams with a relativistic energy interact resonantly with an electromagnetic field to generate coherent electromagnetic waves. Unlike conventional lasers, FEL does not surfer from restrictions on its oscillation frequency associated ...

Energy Technology Data Exchange (ETDEWEB)

Lectin is a generic name of sugar binding protein in living organisms. With an objective to clarify physiological functions of lectin in marine invertebrates and utilize it as a useful material in the bio-chemical industry, studies were carried out on the chemical structure, distribution in living organisms and structural changes of lectin. Lectin is involved with such physiological actions as immunity reactions, generation and differentiation, Ca fixation and symbiosis. Lectin is one of the main components of lymph fluid in shellfish and crustacean, and is a multi-functional polymer that is related with foreign substance recognition, Ca transport, and shell formation. Lectin of a certain kind shows strong actions to accelerate cell division. Organs and cells were cultivated for lectin producing organs and lectin producing cells to verify the production thereof. Elucidation was attempted in a molecular level on such physiological functions as ...

Energy Technology Data Exchange (ETDEWEB)

A brief description of a method for producing relatively intense molecular negative ion beams for the difficult Group IIA elements is given which offers considerable improvement in terms of source operation and beam intensity stability over other methods conventionally utilized. It is particularly suited for use in cesium plasma sources such as the Aarhus geometry and axial geometry versions of the source. The method utilizes H/sub 2/ source feed gas for the production of a hydrogen-rich plasma discharge which sputters a negatively biased probe made of elemental or copper alloy material. Negative ion beams of MgH/sub 3//sup -/>=12 ..mu.. A have been realized during routine operation of the 25 MV tandem accelerator. Negative ion beam intensity data, typical source operational parameters, and examples of mass spectra associated with their production are given. Interesting intermetallic molecular negative ion beams ...

International Nuclear Information System (INIS)

A study of the influence of the concentration of secondary addition, high concentrations of primary dopant, diffusion enhancer and stabilizer on radiation hardness is presented. It is concluded that the diffusion enhancing technique is the most powerful method for improving radiation hardness. A new polystyrene scintillator which contains 2% pT, 0.02% POPOP, 20% diffusion enhancer and 0.02% stabilizer gave 91% of initial light output immediately after 3 Mrad irradiation in air. Data are presented that show that scintillator prepared from commercial polymer is more radiation-hard and has greater light output than scintillator prepared from monomer. It is assumed that this difference is due to different molecular weight distributions. Some protocols for acceleration of aging (yellowing and crazing) are presented. It is shown that one of the main reasons for aging of plastic scintillators is residual monomer. 10 refs., 18 figs., 1 tab.

International Nuclear Information System (INIS)

The free-electron laser (FEL) projects that are currently in progress in Japan are discussed. Particular attention is given to the storage ring FELs at the Electrotechnical Laboratory, the Institute for Molecular Physics, and the Kyushu University; the superconducting linear accelerator (SC linac) FELs being developed at the Japan Atomic Energy Research Institute; and the RF-linac FEL being developed by the Nuclear Engineering Research Laboratory of the University of Tokyo, the Institute of Scientific and Industrial Research of Osaka University, the Mitsubishi Electric Company, and Tokyo Institute of Technology. Consideration is also given to the microtron FEL being constructed at the Nihon University; the induction-linac and pulseline FELs of the Institute of Laser Engineering of Osaka University, the Institute of Physical and Chemical Research, the National Laboratory for High-Energy Physics, and ISAS; and the Smith-Purcell-effect FEL ...

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Science.gov (United States)

Not Available

CERN Document Server

First Result of Induction Acceleration in the KEK Proton Synchrotron

Energy Technology Data Exchange (ETDEWEB)

When liquids are confined in nano-scopic dimensions, their properties differ from the corresponding bulk liquid, due to their reduced dimensionality and surface effects. Phase transition temperatures and pressures are often shifted from the bulk values and new phases can appear due to the strong interactions of the molecules with the confining walls. We have studied the structural and dynamical properties of aromatic liquids such as benzene, toluene, and ortho-terphenyl confined in nano-porous materials, MCM-41 and SBA-15, synthesized and characterized in our laboratory. A non-trivial dependence of the glass transition temperature, T{sub g}, on the pore size and surface treatment of nano-porous materials is confirmed and interpreted as resulting from a competition between the fluid-wall and fluid-fluid intermolecular interactions. An increase of T{sub g} is observed for small pore sizes and attractive surface while T{sub g} decreases for non attractive surface, ...

Energy Technology Data Exchange (ETDEWEB)

Large rigid-body domain movements are critical to GroEL-mediated protein folding, especially apical domain elevation and twist associated with the formation of a folding chamber upon binding ATP and co-chaperonin GroES. Here, we have modeled the anisotropic displacements of GroEL domains from various crystallized states, unliganded GroEL, ATP?S-bound, ADP-AlFx/GroES-bound, and ADP/GroES bound, using translation-libration-screw (TLS) analysis. Remarkably, the TLS results show that the inherent motions of unliganded GroEL, a polypeptide-accepting state, are biased along the transition pathway that leads to the folding-active state. In the ADP-AlFx/GroES-bound folding-active state the dynamic modes of the apical domains become reoriented and coupled to the motions of bound GroES. The ADP/GroES complex exhibits these same motions, but they are increased in magnitude, potentially reflecting the decreased stability of the complex after nucleotide hydrolysis. Our results ...

Energy Technology Data Exchange (ETDEWEB)

The diffusion of methane confined in nano-porous carbon aerogel with the average pore size 48 {angstrom} and porosity 60% was investigated as a function of pressure at T = 298 K using quasi-elastic neutron scattering (QENS). The diffusivity of methane shows a clear effect of confinement: it is about two orders of magnitude lower than in bulk at the same thermodynamic conditions and is close to the diffusivity of liquid methane at 100 K (i.e. {approx} 90 K below the liquid-gas critical temperature T{sub C} {approx} 191 K). The diffusion coefficient (D) of methane initially increases with pressure by a factor of {approx}2.5 from 3.47 {+-} 0.41 x 10{sup -10} m{sup 2} s{sup -1} at 0.482 MPa to D = 8.55 {+-} 0.33 x 10{sup -10} m{sup 2} s{sup -1} at 2.75 MPa and starts to decrease at higher pressures. An explanation of the observed non-monotonic behavior of the diffusivity in the confined fluid is based on the results of small-angle neutron scattering experiments of the phase behavior of ...

Energy Technology Data Exchange (ETDEWEB)

This paper describes potentials on fuel economy and NO{sub x} exhaust emissions of a series hybrid urban bus system equipped with a ceramic gas turbine engine (CGT). The simulating program developed in-house was used to analyze influences of several parameters of each main components of the hybrid vehicle system on the performance of the bus running on the modified bus driving cycle. The basic data used in this analysis for a CGT was derived from the results of 'the Automotive 100kW CGT Project' of Japan. A dynamic response of a CGT-Generator rotating system was very much improved by introducing of 'Assisting system' in which the generator was used as an acceleration-deceleration assisting device when much acceleration or deceleration was needed. This system would make a CGT operate along the optimum operating line (fuel minimum line) even under the unsteady driving conditions. This ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Grazing incidence X-ray diffraction (GI-XRD) is used to characterize the crystallographic dynamics of low molecular weight (LMW) and high molecular weight (HMW) poly(3-hexylselenophene) (P3HS) films and blend films of P3HS with [6-6-]-phenyl-C61-butyric acid methyl ester (PCBM) as a function of -step-by-step- thermal annealing, from room temperature to 250-C. The temperature-dependent GIXRD data show how the melting point of P3HS crystallites is decreased by the presence of PCBM. P3HS crystallite domain sizes dramatically increase upon annealing to the P3HS melting temperature. The formation of well-oriented HMW P3HS crystallites with the (100) plane parallel to the substrate (edge-on orientation), when cooled from melt, are observed. We compare the behaviour of P3HS pure and blen...

Energy Technology Data Exchange (ETDEWEB)

The energy available from tidal currents is substantial and considerable work has been conducted into determining the size of the resource and what the large-scale consequences of extraction might be. This paper describes the work conducted to establish a laboratory-scale model, by using the commercial computational fluid dynamics (CFD) code FLUENT trademark, in order to predict local-flow consequences resulting from the extraction of energy in two and three dimensions from within the water column in a tidal flow. As might be expected, a wake is formed but there is considerable localized flow acceleration around and, most especially, under an extraction zone. The wake behind the device is shown to be associated with a drop in the free surface which, in turn, is associated with the decline in the wake itself. (author)

British Library Electronic Table of Contents (United Kingdom)

Recent advances in nanoscience have raised interest in the minimum bit size required for classical information storage. This bit size is determined by the necessity for bistability with suppressed quantum tunnelling and energy barriers that exceed ambient temperatures. In the case of magnetic information storage, much attention has centred on molecular magnets with bits consisting of about 100 atoms, magnetic uniaxial anisotropy energy barriers of about 50?K and very slow relaxation at low temperatures. Here, we draw attention to the remarkable magnetic properties of some transition-metal dimers, which have energy barriers approaching 500?K with only two atoms. The spin dynamics of these ultrasmall nanomagnets is strongly affected by a Berry phase, which arises from quasi-degen...

British Library Electronic Table of Contents (United Kingdom)

In this study, the thermodynamic stability of the grain boundaries and the grain growth of nanocrystalline Palladium (Pd) at various temperatures were investigated. For this purpose, the Gibbs free energy curves of grain boundaries were plotted in terms of the excess volume by the use of the equation of state (EOS) and Song's thermodynamic models. The results showed that, according to the prediction of these models, the nanocrystalline growth in metals was stopped at the grain sizes less than the critical grain size. Also, the results of the temperature variations and its effect on the Gibbs free energy curves showed that by the increase of the temperature, the possibility for the stoppage of grain growth is facilitated and the critical grain size is increased. To investigate the validity ...

British Library Electronic Table of Contents (United Kingdom)

A study of elliptical flow is carried out for different mass asymmetries of colliding nuclei using the reactions of Formula Not Shown ( Formula Not Shown ), Formula Not Shown ( Formula Not Shown ) and Formula Not Shown ( Formula Not Shown ). The present reactions are simulated at incident energies between 50 and 250 MeV/nucleon within the framework of isospin-dependent quantum molecular dynamics model. For the present analysis, total mass of colliding pairs is kept fixed and mass asymmetry is varied between 0.3 and 0.7. The elliptical flow shows a transition from in-plane to out-of-plane in the mid rapidity region with incident energy. The transition energy is found to increase with the mass asymmetry for light charged particles. A good agreement is obtained with experimental measurements.

Energy Technology Data Exchange (ETDEWEB)

Protein motions on all timescales faster than molecular tumbling are encoded in the spectral density. The dissection of complex protein dynamics is typically performed using relaxation rates determined at high and ultra-high field. Here we expand this range of the spectral density to low fields through field cycling using the nucleocapsid protein of the SARS coronavirus as a model system. The field-cycling approach enables site-specific measurements of R{sub 1} at low fields with the sensitivity and resolution of a high-field magnet. These data, together with high-field relaxation and heteronuclear NOE, provide evidence for correlated rigid-body motions of the entire {beta}-hairpin, and corresponding motions of adjacent loops with a time constant of 0.8 ns (mesodynamics). MD simulations substantiate these findings and provide direct verification of the time scale and collective nature of these motions.

DEFF Research Database (Denmark)

The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle and employs a fast and efficient gradient descent method to find the set of parameters of the energy function that best explain the experimental data. We first validate the method by using synthetic reference data, and subsequently apply the algorithms to data from nuclear magnetic resonance spin-labeling experiments on the Delta 131 Delta fragment of Staphylococcal nuclease. A significant strength of the procedure that we present is that it directly uses experimental data to optimize the energy parameters, without relying on the availability of high resolution structures. The procedure is fully general and can be applied to a range of experimental data and energy functions including the force ...

International Nuclear Information System (INIS)

We present results of multiple-time-scale simulations of 5, 10 and 15 keV low temperature ion implantation of arsenic on silicon (100), followed by high temperature anneals. The simulations start with a molecular dynamics (MD) calculation of the primary state of damage after 10ps. The results are then coupled to a kinetic Monte Carlo (MC) simulation of bulk defect diffusion and clustering. Dose accumulation is achieved considering that at low temperatures the damage produced in the lattice is stable. After the desired dose is accumulated, the system is annealed at 800 degrees C for several seconds. The results provide information on the evolution for the damage microstructure over macroscopic length and time scales and affords direct comparison to experimental results. We discuss the database of inputs to the MC model and how it affects the diffusion process.

British Library Electronic Table of Contents (United Kingdom)

The atomic mechanism of a glass-to-liquid transition in a monatomic Lennard-Jones (LJ) glass was studied using the molecular dynamics (MD) method. Glassy models were heated up from low temperature at two different heating rates and a glass-to-liquid transition found to occur at the higher heating rate. The temperature dependence of the potential energy, mean-squared-displacements (MSD) of the atoms and the self-intermediate scattering function indicate clearly that a glass transition occurs in the system. The atomic mechanism of the glass-to-liquid transition was investigated by analyzing the spatio-temporal arrangement of liquid-like atoms in the system upon heating. Liquid-like atoms were detected using the Lindemann-melting-like criterion. Upon heating, liquid-like atoms occur at temper...

Energy Technology Data Exchange (ETDEWEB)

Large capacity adjustable speed machines (ASMs) at pumped storage power station have been put into full operation and the operating characteristics of ASM have been highly evaluated from the view point of power system operation. The output power (input power) of ASM can be controlled very quickly by applying a vector control scheme to the excitation control. This quick responsive feature of ASM can make it possible to improve the stability of the neighbor sub-power system. For improvement of transient stability, the output power of ASM is reduced very quickly in order to control the acceleration of neighbor generators during and after transmission line faults. For improvement of dynamic stability, the output power of ASM is modulated in accordance with the stabilizing signals detected from the swing of generator rotor or the power flow fluctuation on the transmission line. This paper describes the design concepts and method of control system ...

Energy Technology Data Exchange (ETDEWEB)

This article provides a survey of neutron scattering experiments in condensed matter research, which are of interest to chemistry. The theoretical background has been treated in a previous issue. The present article consists of two parts. The first part exhibits the range of experimental possibilities by means of a few selected examples. The starting point is classical neutron diffraction by which the position of atomic nuclei may be determined. Additional information on the spatial distribution in the outer electron shells may be obtained via combined X-ray/neutron-diffraction experiments or via the diffraction of polarized neutrons. Progress in instrumentation, due to the development of more intense sources, has influenced especially the fields of small angle scattering and spectroscopy. The second part features domains of research of current interest, where a combination of several neutron scattering techniques may prove to be necessary. Thus, the kinetics of structural processes ...

Science.gov (United States)

... the high current induction linear accelerator of the nanosecond range, meant to be used as injector in the collective ion accelerator, are presented. ...

Energy Technology Data Exchange (ETDEWEB)

Research highlights: {yields} The use of resonant photoemission in its 'core-hole clock' expression for the study of the dynamical charge transfer across hybrid organic-inorganic interfaces and for the intermolecular charge transfer in the bulk of organic thin films is reviewed. {yields} The electronic coupling to the substrate and the efficiency of charge transport across hybrid interfaces is different for individual electronic subsystems of the molecular adsorbate. {yields} The intermolecular charge transfer in the bulk of discotic liquid crystals occurs on the order of a few femtoseconds and is faster than expected from the macroscopic charge transport characteristics of the material. -- Abstract: The focus of this brief review is the use of resonant photoemission in its 'core-hole clock' expression for the study of two important problems relevant for the field of organic electronics: the ...

International Nuclear Information System (INIS)

The optical, electromagnetic and mechanical properties of thin films (TFs) are directly correlated to their morphology at the nanoscale. This, in concert with the fact that new deposition techniques are enabling the growth of thin films with very complex morphologies, there is an increasing interest in model-based simulation (MBS) for the design of engineering structures (including nanostructures), and increasing computer speeds are beginning to make MBS an effective design tool capable of bridging the nanoscale with the continuum scale, has made it increasingly important to understand how the nanostructure of a thin film impacts its properties at all length scales. The authors have developed the capability to determine the mechanical properties of thin films with amorphous nanostructure by combining molecular dynamics, i.e., position of particles (e.g., atoms or molecules) and their interatomic potential(s), with continuum mechanics ...

Energy Technology Data Exchange (ETDEWEB)

Abstract not provided

Science.gov (United States)

Catalytic reactions of 3-methylpentane and 2,3-dimethylbutane on HY, amorphous silica-alumina, and HZSM-5 have been studied at 500{degree}C. Both kinetic phenomena and product selectivities have been reported. Cracking reactions an HZSM-5 can be attributed to initiation through protonation occurring at Bronsted sites. Bimolecular processes leading to chain reaction via hydride transfer are restricted within the narrow pore pentasil zeolite. On HY and amorphous silica-alumina, initiation of cracking also occurs at Bronsted sited. No direct evidence was found for participation of Lewis acid sites on the catalyst framework itself. Following initiation, reactions on these catalysts are accelerated through a chain process occurring at Lewis sites generated by adsorption of product olefins at Bronsted sites. The resulting change in the dominant cracking mechanism is reflected in the product selectivity, illustrated here by a falling off in formation of ...

Energy Technology Data Exchange (ETDEWEB)

Introduced herein is microwave irradiation for the adsorption and desorption of environmental pollutants. Microwaves may be used in two ways, other than through elevation of temperature of a system as a whole with the adsorbent such as activated carbon serving as the heating medium. The first is the application by which desorption is caused to take place of specified molecules. For example, zeolite that has adsorbed water is regenerated when it is irradiated with microwaves in a stream of cooling gas. This is because only the moisture is heated since zeolite is a non-carbon adsorbent that absorbs microwaves but a little. Another case is reported in which microwaves are utilized to desorb H2S, H2O, CO, etc., from molecular sieves. In the second application, coexisting materials different in absorptivity are exposed to irradiation. The adsorption of microwave-absorbent materials is inhibited while that of the others is accelerated. For example, ...

KoreaScience (Korea)

Full Text Available

Wastenet

...specialised laboratories for pharmaceutics, tissue culture and molecular biology Excellent Laboratory Facilities Tissue Culture Facilities Molecular Biology Laboratory ...

Science.gov (United States)

Analysis of ENSO Dynamics and ThermoDynamics in the Western Pacific Warm Pool - An Application of Multi-Sensor Satellite Observations. ...

Energy Technology Data Exchange (ETDEWEB)

Detailed chemical kinetic reaction mechanisms are developed for combustion of all nine isomers of heptane (C{sub 7}H{sub 16}), and these mechanisms are tested by simulating autoignition of each isomer under rapid compression machine conditions. The reaction mechanisms focus on the manner in which the molecular structure of each isomer determines the rates and product distributions of possible classes of reactions. The reaction pathways emphasize the importance of alkylperoxy radical isomerizations and addition reactions of molecular oxygen to alkyl and hydroperoxyalkyl radicals. A new reaction group has been added to past models, in which hydroperoxyalkyl radicals that originated with abstraction of an H atom from a tertiary site in the parent heptane molecule are assigned new reaction sequences involving additional internal H atom abstractions not previously allowed. This process accelerates autoignition in fuels with ...

KoreaScience (Korea)

Full Text Available

International Nuclear Information System (INIS)

The 6911 m long Super Proton Synchrotron (SPS) at CERN with a peak energy of 450 GeV is at the top of the LHC preaccelerator-complex. Apart from the LHC, the SPS is with the Tevatron the accelerator with the largest stored beam energy of up to 2.5 MJ. The SPS has a known vulnerability to fast equipment failures that led to an uncontrolled loss of a high intensity beam in 2008, which resulted in major damage of a main dipole. The beam loss was caused by a fast tune decrease towards an integer resonance. Simulations and distinct experimental studies provide clear understanding of the beam dynamics at different SPS tune resonances. Diverging closed orbit oscillations, dispersion explosion and increased beta-beating are the driving effects that lead to a complete beam loss in as little as 10 turns (230 #mu#s) after reaching the stop band of the resonance. Dedicated experiments of fast failures of the main power converters reveal that the current ...

CERN Document Server

For a long time, signal processing applications, and most particularly detection and parameter estimation methods, have relied on the limiting behaviour of test statistics and estimators, as the number n of observations of a population grows large comparatively to the population size N, i.e. n>>N. Modern technological and societal advances now demand the study of sometimes extremely large populations, while simultaneously requiring fast signal processing due to accelerated system dynamics; this results in not-so-large practical ratios n/N, sometimes even smaller than one. A disruptive change in classical signal processing methods has therefore been initiated in the past ten years, mostly spurred by the field of large dimensional random matrix theory. The early literature in random matrix theory for signal processing applications is however scarce and highly technical. This tutorial proposes an accessible methodological introduction to the ...

Energy Technology Data Exchange (ETDEWEB)

Activities are reported by the Reactor Systems Section, Research Instrument Section, and the Measurement and Controls Engineering Section. Reactor system activities include dynamic analysis, survillanc and diagnostic methods, design and evaluation, detectors, facilities support, process instrumentation development, and special assignments. Activities in the Research Instrument Section include the Navy-ORNL RADIAC development program, advanced ..gamma.. and x ray detector systems, neutron detection and subcriticality measurements, circuit development, position-sensitive detectors, stand-alone computers, environmental monitoring-detectors and systems, plant security, engineering support for fusion energy division, engineering support for accelerator physics, and communications: radio, closed-circuit tv, and computer. Activities in the Measurement and Controls Engineering Section include the AVLIS program; gas centrifuge enrichment technology ...

International Nuclear Information System (INIS)

A comprehensive dataset of NDV genome sequences was evaluated using bioinformatics to characterize the evolutionary forces affecting NDV genomes. Despite evidence of recombination in most genes, only one event in the fusion gene of genotype V viruses produced evolutionarily viable progenies. The codon-associated rate of change for the six NDV proteins revealed that the highest rate of change occurred at the fusion protein. All proteins were under strong purifying (negative) selection; the fusion protein displayed the highest number of amino acids under positive selection. Regardless of the phylogenetic grouping or the level of virulence, the cleavage site motif was highly conserved implying that mutations at this site that result in changes of virulence may not be favored. The coding sequence of the fusion gene and the genomes of viruses from wild birds displayed higher yearly rates of change in virulent viruses than in viruses of low virulence, suggesting that an increase in virulence ...

International Nuclear Information System (INIS)

Beams may be viewed as directed and focussed flow of energy and information, carried by particles and electromagnetic radiation fields (ie, photons). Often, they interact with each other (eg, in high energy colliders) or with other forms of matter (eg, in fixed targets, sychrotron radiation, neutron scattering, laser chemistry/physics, medical therapy, etc.). The whole art and science of beams revolve around the fundamental quest for, and ultimate implementation of, mechanisms of production, storage, control and observation of beams -- always directed towards studies of the basic structures and processes of the natural world and various practical applications. Tremendous progress has been made in all aspects of beam physics and technology in the last decades -- nonlinear dynamics, superconducting magnets and rf cavities, beam instrumentation and control, novel concepts and collider praradigms, to name a few. We illustrate this progress with a few examples and ...

British Library Electronic Table of Contents (United Kingdom)

The parmbsc0 force field was applied to study in detail the binding of netropsin, at a salt concentration of 0.28M Na^+, to the minor groove of an 8-mer (5'CCAATTGG)2 DNA duplex forming a netropsin.DNA complex which previously has been characterized by X-ray crystallography, albeit with the use of closely related DNA duplexes. The X-ray structure revealed that the terminal guanidinium and amidinium groups of netropsin interact with the extreme ends of the palindromic AATT sequence of the receptor DNA. The parmbsc0 parameters of B-DNA and AMBER v9 parameters of netropsin generated a stable 6ns molecular dynamics (MD) trajectory for a 1:1 class I binding motif of this complex. Trajectory analysis for the salt and hydration effects on the binding of netropsin to the 8-mer DNA duplex revealed ...

International Nuclear Information System (INIS)

For a number of starless cores, self-absorbed molecular line and column density observations have implied the presence of large-amplitude oscillations. We examine the consequences of these oscillations on the evolution of the cores and the interpretation of their observations. We find that the pulsation energy helps support the cores and that the dissipation of this energy can lead toward instability and star formation. In this picture, the core lifetimes are limited by the pulsation-decay timescales, dominated by non-linear mode-mode coupling, and on the order of #approx =# few x 10"5-10"6 yr. Notably, this is similar to what is required to explain the relatively low rate of conversion of cores into stars. For cores with large-amplitude oscillations, dust continuum observations may appear asymmetric or irregular. As a consequence, some of the cores that would be classified as super-critical may be dynamically stable when oscillations are taken ...

Energy Technology Data Exchange (ETDEWEB)

An overview is provided of an evolving atomistic and kinetic model of semiconductor growth that unifies the main features of strain relaxation in low and high lattice misfit heteroepitaxy. The model reveals a kinetic pathway for dislocation formation during growth with little or no energy cost at low misfits, thus providing a way out of the longstanding dilemma of too high dislocation nucleation energies predicted by classical theories of the equilibrium behavior of a fixed number of particles at low misfits. The essential kinetic process underlying the model are identified on the basis of comparison of the predictions of kinetic Monte-Carlo simulations of growth with real-time or in-situ data obtained in such experiments as reflection high-energy electron diffraction (RHEED) and scanning probe microscopy (SPM). Relative significance of these atomistic kinetic processes is shown to naturally lead to strain relaxation via defect initiation at low misfits while maintaining smooth surface ...

Energy Technology Data Exchange (ETDEWEB)

A class II atomistic force field with Lennard-Jones 6-9 nonbond interactions is used to investigate equations of state (EOS) for important high explosive detonation products N{sub 2} and H{sub 2}O in the temperature range 700-2500 K and pressure range 0.1-10 GPa. A standard 6th order parameter-mixing scheme is then employed to study a 2:1 (molar) H{sub 2}O:N{sub 2} mixture, to investigate in particular the possibility of phase-separation under detonation conditions. The simulations demonstrate several important results, including: (1) the accuracy of computed EOS for both N{sub 2} and H{sub 2}O over the entire range of temperature and pressure considered; (2) accurate mixing-demixing phase boundary as compared to experimental data; and (3) the departure of mixing free energy from that predicted by ideal mixing law. The results provide comparison and guidance to state-of-the-art chemical kinetic models.

Energy Technology Data Exchange (ETDEWEB)

Polysaccharides like cellulose and chitosan are known for their filmic properties. This paper concerns the synthesis and the study of chitosan-based polymer electrolytes. A preliminary work concerns the study of glucosamine reactivity. The poly-condensation of chitosan ethers (obtained by reaction with ethylene oxide or propylene oxide) with bifunctional and monofunctional oligo-ethers leads to the formation of thin lattices (10 {mu}m) having excellent mechanical properties. The presence of grafted polyether chains along the polysaccharide skeleton allows to modify the vitreous transition temperature and the molecular disorder of the system. Two type of polymer electrolytes have been synthesized: electrolytes carrying a dissolved alkaline metal salt and ionomers. The analysis of their thermal, dynamical mechanical, nuclear magnetic relaxation, electrical, and electrochemical properties shows that this new class of polymer electrolytes has the ...

CERN Document Server

Zinc-fingers, which widely exist in eukaryotic cell and play crucial roles in life processes, depend on the binding of zinc ion for their proper folding. To computationally study the zinc coupled folding of the zinc-fingers, charge transfer and metal induced protonation/deprotonation effects have to be considered. Here, by attempting to implicitly account for such effects in classical molecular dynamics and performing intensive simulations with explicit solvent for the peptides with and without zinc binding, we investigate the folding of the Cys2His2 type zinc-finger motif and the coupling between the peptide folding and zinc binding. We find that zinc ion not only stabilizes the native structure, but also participates in the whole folding process. It binds to the peptide at early stage of folding, and directs or modulates the folding and stabilizations of the component beta-hairpin and alpha-helix. Such a crucial role of zinc binding is ...

CERN Document Server

Cell membranes are studded with protrusions that were thoroughly analyzed with electron microscopy. However, the nanometer-scale three-dimensional motions generated by cell membranes to fit the topography of foreign surfaces and initiate adhesion remain poorly understood. Here, we describe the dynamics of surface deformations displayed by monocytic cells bumping against fibronectin-coated surfaces. We observed membrane undulations with typically 5 nm amplitude and 5-10 second lifetime. Cell membranes behaved as independent units of micrometer size. Cells detected the presence of foreign surfaces at 50 nm separation, resulting in time-dependent amplification of membrane undulations. Molecular contact then ensued with apparent cell-membrane separation of 30-40 nm, and this distance steadily decreased during the following tens of seconds. Contact maturation was associated with in-plane egress of bulky molecules and robust membrane fluctuations. ...

International Nuclear Information System (INIS)

The survivability of the final optic, which must sit in the line of sight of high-energy neutrons and gamma rays, is a key issue for any laser-driven inertial fusion energy (IFE) concept. Previous work has concentrated on the use of reflective optics. Here, we introduce and analyze the use of a transmissive final optic for the IFE application. Our experimental work has been conducted at a range of doses and dose rates, including those comparable to the conditions at the IFE final optic. The experimental work, in conjunction with detailed analysis, suggests that a thin, fused silica Fresnel lens may be an attractive option when used at a wavelength of 351 nm. Our measurements and molecular dynamics simulations provide convincing evidence that the radiation damage, which leads to optical absorption, not only saturates but that a 'radiation annealing' effect is observed. A system-level description is provided, including Fresnel lens and phase ...

Energy Technology Data Exchange (ETDEWEB)

When quantum molecular dynamics (QMD) is applied to the nuclear reactions in theory of relativity region, a number of problems arise, and in order to solve them, the prescription of the extension of ordinary nonrelativistic QMD is introduced, and the analysis of proton incidence reaction by using it is shown. By introducing the interaction corresponding to Lorentz transformation, the problems were solved. QMD is the semiclassical simulation that treats the motion of nucleons represented by Gauss wave packet. The motion of wave packet center is expressed by Newton equations and two-nucleon collision. The introduction of the interaction corresponding to Lorentz transformation is explained. As the result of the introduction, through the relative distance of two particles, the interaction becomes to depend on momentum. The phase distribution function of one body corresponding to Lorentz transformation is used for calculating the final state Pauli ...

Energy Technology Data Exchange (ETDEWEB)

In order to employ molecular dynamics (MD) methods, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations using MD methods has been performed to obtain the equilibrium crystalline beam structure. The effect of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time dependent. The ground state is a zero entropy state, despite the ...

Energy Technology Data Exchange (ETDEWEB)

Biosorption of the heavy metal ion Cd{sup 2+} by protonated nonliving brown alga Sargassum fluitans biomass was accompanied by the release of hydrogen protons from the biomass. The uptake of cadmium and the release of proton matched each other throughout the biosorption process. The end-point titration methodology was used to maintain the constant pH 4.0 for developing the dynamic sorption rate. The sorption isotherm could be well represented by the Langmuir sorption model. A mass transfer model assuming the intraparticle diffusion in a one-dimensional thin plate as a controlling step was developed to describe the overall biosorption rate of cadmium ions in flat seaweed biomass particles. The overall biosorption mathematical model equations were solved numerically yielding the effective diffusion coefficient D{sub e} about 3.5 {times} 10{sup {minus}6} cm{sup 2}/s. This value matches that obtained for the desorption process and is approximately half of that of the ...

International Nuclear Information System (INIS)

During the last few decades, accuracy in photon and electron radiotherapy has increased substantially. This is partly due to enhanced linear accelerator technology, providing more flexibility in field definition (e.g. the usage of computer-controlled dynamic multileaf collimators), which led to intensity modulated radiotherapy (IMRT). Important improvements have also been made in the treatment planning process, more specifically in the dose calculations. Originally, dose calculations relied heavily on analytic, semi-analytic and empirical algorithms. The more accurate convolution/superposition codes use pre-calculated Monte Carlo dose 'kernels' partly accounting for tissue density heterogeneities. It is generally recognized that the Monte Carlo method is able to increase accuracy even further. Since the second half of the 1990s, several Monte Carlo dose engines for radiotherapy treatment planning have been introduced. To enable the use of a ...

International Nuclear Information System (INIS)

Active galactic nuclei (AGNs) and quasars (QSOs) appear to emit roughly equal energy per decade from radio to gamma-ray energies (e.g. Ramaty and Ligenfelter 1982). This argues strongly for a nonthermal radiation mechanism (see Rees 1984). In addition, statistical studies have indicated that the spectra of these objects in the IR-UV and 2 to 50 keV x-ray band, can be fitted very well with power laws of specific indices. These spectral indices do not seem to depend on the luminosity or morphology of the objects (Rothschild et al. 1983; Malkan 1984), and any theory should account for them in a basic and model independent way. If shocks accelerate relativistic protons via the first-order Fermi mechanism (e.g. Axfor 1981), the radiating electrons can be produced as secondaries throughout the source by proton-proton (p-p) collisions and pion decay, thus eliminating Compton losses (Protheroe and Kazanas 1983). As shown by Kazanas (1984), if relativistic electrons are ...

Energy Technology Data Exchange (ETDEWEB)

Measurements of the relaxation of the D{sub 2}O stretch mode in vitreous As{sub 2}S{sub 3} are presented. Because the bending mode of the molecule offers an intra-molecular decay channel for the stretch mode, the decay scheme of the D{sub 2}O molecule is more complex than that of diatomic molecules. The asymmetric stretch mode of D{sub 2}O has a frequency of 2680 cm{sup -1}. To study the relaxation of this mode we applied a pump-probe technique, using intense psec; pulses of the Stanford Free Electron Laser. Due to the small cross-section of the vibrational mode, successful efforts were made to improve the signal to noise ratio by using a laser stabilization system and a tightly focused beam to increase the intensity, by averaging the signal with a kHz repetition rate and by using samples with an optimized D{sub 2}O concentration. A rapid relaxation rate on the order of 5 x 10{sup 9} sec{sup -1} at low temperature is found that increases with temperature. Recalling ...

UK PubMed Central (United Kingdom)

Based on the assumption that an accelerated proliferation process prevails in tumour cell residues after surgery, the possibility that treatment acceleration would offer a therapeutic advantage in postoperative...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Ion acceleration has now been demonstrated with the IFA-2 collective ion accelerator system. The IFA-2 system is described, photoionization experiments are summarized, and ion results are presented. Using a 1 MeV electron beam and a 30 cm acceleration length, IFA-2 has produced 5 MeV H/sup +/, 10 MeV D/sup +/, and 20 MeV He/sup + +/. This means that accelerating fields of 33 MV/m over 30 cm have been achieved with a controlled collective accelerator for the first time.

UK PubMed Central (United Kingdom)

Accumulation of molecular damage and increased molecular heterogeneity are hallmarks of cellular aging. Mild stress-induced hormesis can be an effective way for reducing the accumulation of molecular...Full Text Available

CERN Document Server

Proposal for the award of a blanket purchase contract for the supply of electronics subracks for the CERN accelerator control system

International Nuclear Information System (INIS)

The major projects of the Los Alamos National Laboratory's Accelerator Technology Division are discussed, covering activities that occurred during the first six months of calendar 1982.

International Nuclear Information System (INIS)

Medical imaging using single gamma-ray-emitting radionuclides typically makes use of parallel hole collimators or pinholes in order to achieve good spatial resolution. However, a tradeoff in sensitivity is inherent in the use of a collimator, and modern preclinical single photon emission computed tomography (SPECT) systems detect a very small fraction of emitted gamma rays, often less than 0.1%. A system for small animal SPECT imaging which uses no collimators could potentially achieve very high sensitivity-several tens of percent-with reasonably sized detectors. This would allow two significant improvements in preclinical studies: images could be obtained more rapidly, allowing higher throughput for screening applications, or for dynamic processes to be observed with very good time resolution; and images could be obtained with less radioactive tracer, making possible the in vivo imaging of low-capacity receptor systems, aiding research into new tracer compounds, ...

UK PubMed Central (United Kingdom)

Woolfolk, C. A. (University of Washington, Seattle). Reduction of inorganic compounds with molecular hydrogen by Micrococcus lactilyticus. II. Stoichiometry with inorganic...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

With the improvements accomplished during the past 15 years in detection techniques and instrumentation and with the opening of space exploration, molecular spectroscopy has become a very efficient way to probe planetary atmospheres.

Science.gov (United States)

... 041889 Molecular Cloning and Characterization of Three Novel Lysozyme-Like Genes, Predominantly Expressed in the Male Reproducti...

UK PubMed Central (United Kingdom)

BackgroundMany molecules of interest are flexible and undergo significant shape deformation as part of their function, but most existing methods of molecular shape comparison (MSC)...Full Text Available

International Nuclear Information System (INIS)

Short communication.

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

KoreaScience (Korea)

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Energy Technology Data Exchange (ETDEWEB)

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Energy Technology Data Exchange (ETDEWEB)

We review the status of free electron laser (FEL) research being conducted at LBL and LLNL as part of a broader program of research on two beam accelerators (TBAs). Induction accelerator-driven FELs for use as power sources for high-gradient accelerators are discussed, along with preliminary cost estimates for this type of power source. Finally, a promising new version of an FEL/TBA is described. 25 refs., 1 fig., 3 tabs.

Science.gov (United States)

... in ATCM Recommendation XIV-2. The USAP's materials and waste management efforts are consistent with ...

Wastenet

aged gracefully: premature and accelerated corro - sion, erosion, and stress are raising maintenance costs.Last

Science.gov (United States)

One of the more-serious side effects of extended space flight is an accelerated bone loss

Science.gov (United States)

Processes for the hydrogenation of carbon monoxide have had commercial importance since about 1920, when the commercial production of methanol and higher alcohols on oxide catalysts began. Soon thereafter Fischer and Tropsch discovered that liquid hydrocarbons could be synthesized from carbon monoxide and hydrogen over Group VIII metal catalysts. Following extensive catalyst and process development efforts, this technology provided Germany with a source of liquid fuels during World War II. The period following the war saw an acceleration in research and development on the Fischer-Tropsch process, but the only commercial application that was to emerge was the SASOL process in the Union of South Africa. The oil crises of the 1970s have rekindled worldwide interest in indirect liquefaction technologies for the production of clean, high-quality motor fuels from coal. The development of more efficient coal gasification processes and the advent of ...

KoreaScience (Korea)

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KoreaScience (Korea)

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Not Available

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Science.gov (United States)

... PHYSICS ATOMIC AND MOLECULAR PHYSICS AND SPECTROSCOPY NUCLEAR PHYSICS & ELEMENTARY PARTICLE PHYSICS. ...

International Nuclear Information System (INIS)

The current status of research and development in the realm of physics and technology of collective ion acceleration in systems with a virtual cathode (VC) is reviewed. Three major acceleration methods and devices developed on their basis are considered: reflex triodes and their modifications, gas-filled vircators, and vacuum vircators with a Luce diode. Experimental data are outlined and the principal physical models interpreting these data are described. New ion acceleration techniques whose realization involves the production and disappearance of the VC are also discussed. All methods of collective ion acceleration are compared and the possible ways for the further development of this promising scientific field are highlighted. (reviews of topical problems)

Energy Technology Data Exchange (ETDEWEB)

Shewanella oneidensis MR-1 is a model environmental organism that possesses diverse respiratory capacities, including the ability to reduce soluble Cr(VI) to sparingly soluble, less toxic Cr(III). Effective bioremediation of Cr-contaminated sites requires knowledge of the molecular mechanisms and regulation of heavy metal resistance and biotransformation by dissimilatory metal-reducing bacteria. Towards this goal, our ERSP-funded work is focused on the identification and functional analysis of genes/proteins comprising the response pathways for chromate detoxification and/or reduction. Previous transcriptomic profiling and whole-cell proteomic analyses implicated the involvement of a functionally undefined DNA-binding response regulator (SO2426) and a putative azoreductase (SO3585) in the chromate stress response of MR-1. Here we describe a detailed functional analysis of SO2426 and SO3585 in order to begin to understand the role of these proteins in the cellular ...

Energy Technology Data Exchange (ETDEWEB)

The collaboration between the Los Alamos National Laboratory and the National Bureau of Standards (NBS), started in 1979, has led to the development of an advanced c-w microtron accelerator design. The four 2380-MHz NBS accelerating structures, containing a total of 184 accelerating cavities, have been fabricated and delivered. New fabrication methods, coupled with refinements of hydrogen-furnace brazing techniques described in this paper, allow efficient production of side-coupled structures. Success with the NBS RTM led to Los Alamos efforts on similar 2450-MHz accelerators for the microtron accelerator operated by the Nuclear Physics Department of the University of Illinois. Two accelerators (each with 17 cavities) have been fabricated; in 1986, a 45-cavity accelerator is being fabricated by private industry with some assistance from Los ...

International Nuclear Information System (INIS)

The development and occurrence of new electron accelerators and applications are according to the human society development law, as a whole. The period of economic standstill is generating an intense creative activity in the domain of science and engineering which also resulting in great achievements in the field of electron accelerators. This paper presents the basic principle of the electron beam applications and the accelerators required characteristics for their present and potential applications in the domains: radiation sources, diagnostics, radiation processing, energetics, environment, defense and basic sciences. All these are correlated to the new generation of accelerators which, for the acceleration process, may employ electromagnetic fields generated by standard sources, atomic lasers, free electron lasers, Cerenkov effect, Smith - Purcell effect, electron beams, plasma, ...

Energy Technology Data Exchange (ETDEWEB)

The temperature dependent vibrational relaxation of the CO stretching mode of Rhodium dicarbonyl acetylacetonate (Rh(CO){sub 2}(acac)) and tungsten hexacarbonyl (W(CO){sub 6}) in dibutylphthalate (DBP) and 2-methylpentane (2-MP) were measured with IR pump and probe (P-P) experiments. The experiments were performed with {approximately}1.5 ps pulses generated by the Stanford superconducting accelerator pumped free electron laser (FEL). Measurements were performed on the Rh(CO){sub 2}(acac) CO asymmetric stretching mode at {lambda} = 4.98{mu}m from 10 K to 300 K. Both the parallel and magic angle probe polarizations decay curves are biexponential over the entire temperature range. The slow component (ranging from 40 ps at 300 K to 55 ps at 10K) is attributed to the population relaxations. For the fast component (ranging from 4-5 ps at 300 K to 13-15 ps at 10K), we propose a mechanism of spectral diffusion, in contrast to the previously proposed mechanisms of ...

Energy Technology Data Exchange (ETDEWEB)

What will be discussed in this report represents a framework upon which multiphase and other real physical effects can be built. Chemical models of increasing complexity are envisioned and this methodology can provide a tool for evaluating new ideas against known experimental data. The recent work to be reported here addresses the multiphase issue of temperature deviation between phases undergoing chemical and heat transport processes. Modeling of the LLNL ODTX experiment will be performed with FLUENT, a commercially available computational fluid dynamics (CFD) code. FLUENT solves flows in 2D or 3D in Cartesian, cylindrical, or general curvilinear coordinates, with steady-state of fully time-dependent analysis. Multiphase flows in which two or more continuous phases are present can be solved with arbitrary volumetric sources of heat, mass, momentum, and chemical species applied through user-defined FORTRAN subroutines. FLUENT models these of phenomena by solving ...

Energy Technology Data Exchange (ETDEWEB)

Singlet oxygen generators are multiphase flow chemical reactors used to generate energetic oxygen to be used as a fuel for chemical oxygen iodine lasers. In this paper, a theoretical model of the generator is presented along with its solutions over ranges of parameter space and oxygen maximizing optimizations. The singlet oxygen generator (SOG) is a low-pressure, multiphase flow chemical reactor that is used to produce molecular oxygen in an electronically excited state, i.e. singlet delta oxygen. The primary product of the reactor, the energetic oxygen, is used in a stage immediately succeeding the SOG to dissociate and energize iodine. The gas mixture including the iodine is accelerated to a supersonic speed and lased. Thus the SOG is the fuel generator for the chemical oxygen iodine laser (COIL). The COIL has important application for both military purposes--it was developed by the US Air Force in the 1970s--and, as the infrared beam is ...

Energy Technology Data Exchange (ETDEWEB)

We present high-quality X-ray scattering experiments on pure water taken over a temperature range of 2 to 77 C using a synchrotron beam line at the advanced light source (ALS) at Lawrence Berkeley National Laboratory. The ALS X-ray scattering intensities are qualitatively different in trend of maximum intensity over this temperature range compared to older X-ray experiments. While the common procedure is to report both the intensity curve and radial distribution function(s), the proper extraction of the real-space pair correlation functions from the experimental scattering is very difficult due to uncertainty introduced in the experimental corrections, the proper weighting of OO, OH, and HH contributions, and numerical problems of Fourier transforming truncated data in Q-space. Instead, we consider the direct calculation of X-ray scattering spectra using electron densities derived from density functional theory based on real-space configurations generated with classical water models. ...

Science.gov (United States)

BackgroundIn recent years, near-infrared fluorescence (NIRF)-labeled iron nanoparticles have been synthesized and applied in a number of applications, including the labeling of human cells for monitoring the engraftment process, imaging tumors, sensoring the in vivo molecular environment surrounding nanoparticles and tracing their in vivo biodistribution. These studies demonstrate that NIRF-labeled iron nanoparticles provide an efficient probe for cell labeling. Furthermore, the in vivo imaging studies show excellent performance of the NIR fluorophores. However, there is a limited selection of NIRF-labeled iron nanoparticles with an optimal wavelength for imaging around 800 nm, where tissue autofluorescence is minimal. Therefore, it is necessary to develop additional alternative NIRF-labeled iron nanoparticles for application in this area.ResultsThis study manufactured 12-nm DMSA-coated Fe3O4 nanoparticles labeled with a near-infrared fluorophore, IRDye800CW ...

International Nuclear Information System (INIS)

This is the 1st revision of the INIS/ETDE Joint Thesaurus. It contains 20 953 valid descriptors and 8 600 forbidden terms. It was last updated in December 2003. The Joint Thesaurus contains the controlled terminology for indexing all information within the subject scope of both INIS (International Nuclear Information System) and ETDE (Energy Technology Data Exchange) information systems. The terminology is intended for use in subject description for input or retrieval of information in those systems. The thesaurus is a terminological control device used in translating from the natural language of documents, indexers or users into a more constrained system language It is also a controlled and dynamic vocabulary of semantically and generically related terms which covers a specific domain of knowledge. The domain of knowledge covered by this Thesaurus includes physics (in particular, plasma physics, atomic and molecular physics, and especially ...

Energy Technology Data Exchange (ETDEWEB)

Mechanisms and associated energetics for adatom diffusion on the (100) and (110) surfaces of Ni, Cu, Rh, Pd, and Ag are investigated. Self-diffusion was studied on (100) and (I 10) surfaces of Ni, Cu, Pd and Ag using corrected effective medium method (CEM) and approximation to CEM used for molecular dynamics and Monte Carlo studies (MD/MC-CEM). Self-diffusion on Pd(100), Ag(100), Ni(110), Cu(110), Pd(110), and Ag(110) is accomplished by classical diffusion: the adatom hops from its equilibrium adsorption site over an intervening bridge site to an adjacent equilibrium site. Self-diffusion on Ni(100) and Cu(100) proceeds by atomic-exchange diffusion: the adatom on the surface displaces an atom in the first surface layer. Aside from explicit inclusion of the kinetic-exchange-correlation energy, it is critical to include enough movable atoms in the calculation to insure correct energetics. Distortions induced by these diffusion mechanisms, ...

CERN Multimedia

"American dominance in the study and development of high-energy particle physics may be seriously compromised, according to a report issued by the National Academy of Sciences, unless efforts are made to ensure that the next high-energy particle accelerator - the International Linear Collider (ILC) - will be constructed in the U.S.

UK PubMed Central (United Kingdom)

We describe the lethal, recessive accelerated-cell-death11 Arabidopsis mutant (acd11). Cell death in acd11 exhibits characteristics of animal apoptosis...Full Text Available

International Nuclear Information System (INIS)

A linear induction accelerator that produces a beam of energetic heavy ions (T #approx =# 10 GeV, A #approx =# 200 am#mu#) is a prime candidate as a driver for an inertial fusion power plant. Some early perceptions were that heavy-ion driven fusion would not be cost-competitive with other power sources because of the high cost of the accelerators. However, improved understanding of the physics of heavy-ion transport and acceleration (supported by experimental results), combined with advances in accelerator technology, have resulted in accelerator design costs -- 50% of previous estimates. As a result, heavy-ion driven fusion power plants conceptual fusion power plants. A brief formulation of transport and acceleration physics is presented here, along with a description of the induction Linac cost optimization code LIACEP. Cost trends are presented and discussed, ...

International Nuclear Information System (INIS)

A simple beam-forming system is described for the electrostatic accelerator of the Scientific-Research Institute of Nuclear Physics of Moscow State University. The system allows the beam to be focused on targets at various distances for a conductor potential of from 1 to 4 MV and beam currents of up to 35 #mu# A.

Science.gov (United States)

The major projects of the Los Alamos National Laboratory's Accelerator Technology Division are discussed, covering activities that occurred during the first six months of calendar 1982.

UK PubMed Central (United Kingdom)

OBJECTIVE: To increase cost-efficiency while maintaining the standard of medical care, an accelerated surgical stay program for patients having breast surgery was instituted. SUMMARY BACKGROUND DATA:...Full Text Available

International Nuclear Information System (INIS)

Initial design parameters and early operational results of a 50 MeV high brightness electron linear accelerator are described. The system utilizes a radio frequency electron gun operating at a frequency of 2.856 GHz and a nominal output energy of 4.5 MeV followed by two, 2#pi#/3 mode, disc loaded, traveling wave accelerating sections. The gun cathode is photo excited with short (6 psec) laser pulses giving design peak currents of a few hundred amperes. The system will be utilized to carry out infra-red FEL studies and investigation of new high gradient accelerating structures.

Energy Technology Data Exchange (ETDEWEB)

The two model MP Tandem Van de Graaff accelerators at Brookhaven have been used in a four-stage accel-decel configuration to produce highly stripped low energy heavy ions. The performance in this mode of operation has now been substantially improved by modifications of the second accelerator. The inclined field acceleration tube electrodes at the exit of this accelerator were replaced by straight electrodes, the vacuum was improved and the maximum negative terminal potential was increased. Higher intensity beams of heavier highly stripped ions can now be produced at lower energies than before.

KoreaScience (Korea)

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International Nuclear Information System (INIS)

... Tsukuba, Ibaraki (Japan) 389 p. PARTICLE ACCELERATORS beam monitoring

International Nuclear Information System (INIS)

... aluminium 28 building materials cockcroft-walton accelerators copper copper

UK PubMed Central (United Kingdom)

Earlier we have shown that exogenous expression of HIPPI, a molecular partner of Huntingtin interacting protein HIP-1, induces apoptosis and increases expression of caspases-1, -8 and -10 in HeLa and...Full Text Available

UK PubMed Central (United Kingdom)

AbstractStudies performed to identify early events of ovarian cancer and to establish molecular markers to support early detection and development of chemopreventive regimens have been...Full Text Available

UK PubMed Central (United Kingdom)

A new gadolinium chelating NIR fluorescent molecular probe increases T₁ relaxivity of water protons, facilitating combined optical and magnetic resonance imaging.

Energy Technology Data Exchange (ETDEWEB)

The overall objective of this project was to use molecular genetics to develop strains of bacteria with enhanced ability to remove sulfur from coal, and to obtain data that will allow the performance and economics of a coal biodesulfurization process to be predicted. (VC)

UK PubMed Central (United Kingdom)

Molecular life science is one of the fastest-growing fields of scientific and technical innovation, and biotechnology has profound effects on many aspects of daily life—often with deep, ethical...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

One of the central questions of molecular biology is the discovery of the semantics of DNA. This discovery relies in a critical way on a variety of expensive computations. In order to solve these computations, both parallel computers and special-purpose hardware play a major role.

UK PubMed Central (United Kingdom)

BackgroundHealth risk from exposure of perfluorochemicals (PFCs) to wildlife and human has been a subject of great interest for understanding their molecular mechanism of toxicity....Full Text Available

Science.gov (United States)

Snake envenomation employs three well integrated strategies: prey immobilization via hypotension, prey immobilization via paralysis, and prey digestion. Purines (adenosine, guanosine and inosine) evidently play a central role in the envenomation strategies of most advanced snakes. Purines constitute the perfect multifunctional toxins, participating simultaneously in all three envenomation strategies. Because they are endogenous regulatory compounds in all vertebrates, it is impossible for any prey organism to develop resistance to them. Purine generation from endogenous precursors in the prey explains the presence of many hitherto unexplained enzyme activities in snake venoms: 5'-nucleotidase, endonucleases (including ribonuclease), phosphodiesterase, ATPase, ADPase, phosphomonoesterase, and NADase. Phospholipases A(2), cytotoxins, myotoxins, and heparinase also participate in purine liberation, in addition to their better known functions. Adenosine contributes to prey immobilization ...

Energy Technology Data Exchange (ETDEWEB)

The SciDAC2 accelerator project at SLAC aims to simulate an entire three-cryomodule radio frequency (RF) unit of the International Linear Collider (ILC) main Linac. Petascale computing resources supported by advances in Applied Mathematics (AM) and Computer Science (CS) and INCITE Program are essential to enable such very large-scale electromagnetic accelerator simulations required by the ILC Global Design Effort. This poster presents the recent advances and achievements in the areas of CS/AM through collaborations.

International Nuclear Information System (INIS)

The original purpose of this research was an investigation into the use of slow space charge waves on weakly relativistic electron beams for ion acceleration. The work had three main objectives namely, the development of a suitable ion injector, the growth and study of the properties of slow space charge waves on an electron beam, and a combination of the two components parts into a suitable proof of principle demonstration of the wave accelerator. This work focusses on the first two of these objectives.

Energy Technology Data Exchange (ETDEWEB)

Despite their simplicity, diatomic molecules of first row elements can exhibit very complex phase diagrams. Determination of the phase diagrams can be further complicated by the existence of hysteretic molecular phases that can be observed over large regions of coexistence. Here we present evidence for a previously unreported molecular phase of nitrogen existing at room temperature at least over the range of 33-74 GPa. Our measurements show that sample history may have a significant impact on the thermodynamic states accessed by the molecular nitrogen solid and, by extension, also on the established phase diagram.

International Nuclear Information System (INIS)

... e Biologia Molecular (SBBq), Sao Paulo, SP (Brazil) 217 p. APPLIED LIFE

Energy Technology Data Exchange (ETDEWEB)

Scheme of theoretical method of molecular configuration definition for small organic molecules in solution has been presented. The method bases on measurements of nuclear Overhauser effects for proton-proton interactions and molecular mechanics calculations. 3 refs, 1 fig.

Energy Technology Data Exchange (ETDEWEB)

A study of the electron beam dynamics in the linac is conducted for the FERMI free electron laser (FEL) founded for construction at the Sincrotrone Trieste

UK PubMed Central (United Kingdom)

In this paper, we suggest that perception could be modeled by assuming that sensory input is generated by a hierarchy of attractors in a dynamic system. We describe a mathematical model which exploits...Full Text Available

UK PubMed Central (United Kingdom)

Fungal and oomycete populations and their dynamics were investigated following the introduction of the biocontrol agent Pythium oligandrum into the rhizosphere of tomato plants grown...Full Text Available

UK PubMed Central (United Kingdom)

Dynamic clamp is a powerful method that allows the introduction of artificial electrical components into target cells to simulate ionic conductances and synaptic inputs. This method is based...Full Text Available

Science.gov (United States)

... of the cycle shows that the separation area ea. ... with suitable flow solvers based on the Reynolds ... AGARD 75th Fluid Dynamics Panel Meeting and ...

Energy Technology Data Exchange (ETDEWEB)

The dielectric wall accelerator (DWA) system being developed at the Lawrence Livermore National Laboratory (LLNL) uses fast switched high voltage transmission lines to generate pulsed electric fields on the inside of a high gradient insulating (HGI) acceleration tube. High electric field gradients are achieved by the use of alternating insulators and conductors and short pulse times. The system is capable of accelerating any charge to mass ratio particle. Applications of high gradient proton and electron versions of this accelerator will be discussed. The status of the developmental new technologies that make the compact system possible will be reviewed. These include, high gradient vacuum insulators, solid dielectric materials, photoconductive switches and compact proton sources.

Energy Technology Data Exchange (ETDEWEB)

The present invention relates generally to an apparatus and method for separating high molecular weight molecules from low molecular weight molecules. More specifically, the invention relates to the use of microdialysis for removal of the salt (low molecular weight molecules) from a nucleotide sample (high molecular weight molecules) for ESI-MS analysis. The dialysis or separation performance of the present invention is improved by (1) increasing dialysis temperature thereby increasing desalting efficiency and improving spectrum quality; (2) adding piperidine and imidazole to the dialysis buffer solution and reducing charge states and further increasing detection sensitivity for DNA; (3) using low concentrations of dialysis buffer and shifting the DNA negative ions to higher charge states, producing a nearly 10-fold increase in detection sensitivity and a slightly decreased desalting efficiency, or (4) ...

Science.gov (United States)

S.M. Goltz; NASA Goddard Space Flight Center, Forest Ecosystem Dynamics Project ...

KoreaScience (Korea)

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International Nuclear Information System (INIS)

... Netherlands Kormendy, J. Dominion Astrophysical Observatory, Victoria, British

CSIR Research Space (South Africa)

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Norwegian Open Research Archives (NORA)

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Indian Institute of Science Theses & Dissertations (India)

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KoreaScience (Korea)

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KoreaScience (Korea)

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Science.gov (United States)

Three aspects of the physical geographic environment of the Amazon Basin are considered: (1)

KoreaScience (Korea)

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Energy Technology Data Exchange (ETDEWEB)

This contribution provides an overview and imparts basic knowledge on pertinent technical developments in magnetic resonance imaging (MRI) of the liver: 3D sequences, respiratory triggering, parallel imaging, and 3 Tesla (3T). 3D sequences can be used as T1-weighted (T1w) sequences for analyzing dynamics of contrast enhancement or as T2w sequences for MR cholangiography. Consistent improvements in respiratory triggering make it possible to obtain good image quality on T2w scans even in patients unable to hold their breath. Parallel imaging as a universal technique to accelerate image acquisition is particularly appropriate for MRI of the liver, and it has been shown that the reduced acquisition time is not achieved at the expense of image quality. Further progress in MRI of the liver can be expected with use of the 3T systems, but hitherto irrelevant problems must still be solved. Overall the innovations presented here, applied alone or in ...

CERN Document Server

In the present paper we prove moderate deviations for a Curie-Weiss model with external magnetic field generated by a dynamical system, as introduced by Dombry and Guillotin-Plantard. The results extend those already obtained in the case of a constant external field by Eichelsbacher and L\\"owe. The Curie-Weiss model with dynamic external field is related to the so called dynamic Z-random walks. We also prove a moderate deviation result for the dynamic Z-random walk, completing the list of limit theorems for this object.

Science.gov (United States)

A dialyzable factor(s) in human serum is known to stimulate gonococcal oxygen consumption. Its effect on other human pathogens was investigated. A 10% serum solution increased peak O2 consumption for Escherichia coli and Staphylococcus aureus to 157% (P less than 0.05) and 199% (P less than 0.02), respectively, of their O2 consumption when suspended in Hanks balanced salt solution, compared with a 356% increase for Neisseria gonorrhoeae with serum. Dialyzed serum lacked stimulatory capacity. Bacteria, serum, and neutrophils are often incubated to evaluate neutrophil bactericidal activity. Samples of 10(8) N. gonorrhoeae, S. aureus, and E. coli turned resazurin colorless (anaerobic conditions, Eh less than -42 mV) after 7.4, 13.3, and 15.1 min, respectively. Because neutrophil formation of reactive oxygen intermediates requires ambient O2, the effect of live bacteria and serum on this process was explored. After 5 min of incubation of 10(8) N. gonorrhoeae or S. aureus in 10% normal or ...

International Nuclear Information System (INIS)

Radiation-and-thermal-combined degradation of ethylene-propylene rubber (EP rubber) and chlorosulfonated polyethylene (CSM) as cable insulating and jacketing materials were evaluated by accelerated aging tests and a method to assess the lifetime of these materials under practical application was studied. EP rubber and CSM of experimental formulation were degraded at accelerated rates, that are 50 #approx# 1000 times the degradation rate under a standard condition (1Gy/h, 50degC). The degradation was investigated by measuring the tensile properties. In the accelerated aging tests, rates of elongation decrease owing to degradation for both EP rubber and CSM were in proportion to increase in accelerated rate. Behaviors of elongation changes showed little difference with accelerated rate. EP rubber lifetime estimated from sequential aging test had a tendency to extend beyond that from ...