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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

3D multi-system Bayesian calibration with energy conservation to study rapidity-dependent dynamics of nuclear collisions

Considerable information about the early-stage dynamics of heavy ion collisions is encoded in the rapidity dependence of measurements. To leverage the large amount of experimental data, we perform a systematic analysis using three-dimensional hydrodynamic simulations of multiple collision systems — large and small, symmetric and asymmetric. Specifically, we perform fully 3D multi-stage hydrodynamic simulations initialized by a parameterized model for rapidity-dependent energy deposition, which we calibrate on the hadron multiplicity and anisotropic flow coefficients. We utilize Bayesian inference to constrain properties of the early- and late-time dynamics of the system, and highlight the impact of enforcing global energy conservation in our 3D model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Domain decomposition and multiscale mortar mixed finite element methods for linear elasticity with weak stress symmetry

Two non-overlapping domain decomposition methods are presented for the mixed finite element formulation of linear elasticity with weakly enforced stress symmetry. The methods utilize either displacement or normal stress Lagrange multiplier to impose interface continuity of normal stress or displacement, respectively. By eliminating the interior subdomain variables, the global problem is reduced to an interface problem, which is then solved by an iterative procedure. The condition number of the resulting algebraic interface problem is analyzed for both methods. A multiscale mortar mixed finite element method for the problem of interest on non-matching multiblock grids is also studied. It uses a coarse scale mortar finite element space on the non-matching interfaces to approximate the trace of the displacement and impose weakly the continuity of normal stress. A priori error analysis is performed. It is shown that, with appropriate choice of the mortar space, optimal convergence on the fine scale is obtained for the stress, displacement, and rotation, as well as some superconvergence for the displacement. Computational results are presented in confirmation of the theory of all proposed methods.

Mathematics↗
DOE OSTI2012

Long range excitonic transport in a biomimetic system inspired by the bacterial light-harvesting apparatus

Photosynthesis, the process by which energy from sunlight drives cellular metabolism, relies on a unique organization of light-harvesting and reaction center complexes. Recently, the organization of light-harvesting LH2 complexes and dimeric reaction center-light-harvesting I-PufX core complexes in membranes of purple non-sulfur bacteria was revealed by atomic force microscopy [S. Bahatyrova et al., Nature (London) 430, 1058 (2004)]. Here, we discuss optimal exciton transfer in a biomimetic system closely modeled on the structure of LH2 and its organization within the membrane using a Markovian quantum model with dissipation and trapping added phenomenologically. In a deliberate manner, we neglect the high level detail of the bacterial light-harvesting complex and its interaction with the phonon bath in order to elucidate a set of design principles that may be incorporated in artificial pigment-scaffold constructs in a supramolecular assembly. We show that our scheme reproduces many of the most salient features found in their natural counterpart and may be largely explained by simple electrostatic considerations. Most importantly, we show that quantum effects act primarily to enforce robustness with respect to spatial and spectral disorder between and within complexes. The implications of such an arrangement are discussed in the context of biomimetic photosynthetic analogs capable of transferring energy efficiently across tens to hundreds of nanometers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Ion acceleration in a helicon source due to the self-bias effect

Time-averaged plasma potential differences up to 165 V over several hundred Debye lengths are observed in low pressure (p{sub n} < 1 mTorr) expanding argon plasmas in the Madison Helicon eXperiment (MadHeX). The potential gradient leads to ion acceleration greater than that predicted by ambipolar expansion, exceeding E{sub i} Almost-Equal-To 7 kT{sub e} in some cases. RF power up to 500 W at 13.56 MHz is supplied to a half-turn, double-helix antenna in the presence of a nozzle magnetic field, adjustable up to 1 kG. A retarding potential analyzer (RPA) measures the ion energy distribution function (IEDF) and a swept emissive probe measures the plasma potential. Single and double probes measure the electron density and temperature. Two distinct mode hops, the capacitive-inductive (E-H) and inductive-helicon (H-W) transitions, are identified by jumps in density as RF power is increased. In the capacitive (E) mode, large fluctuations of the plasma potential (V{sub p-p} Greater-Than-Or-Equivalent-To 140V, V{sub p-p}/V{sub p} Almost-Equal-To 150%) exist at the RF frequency and its harmonics. The more mobile electrons can easily respond to RF-timescale gradients in the plasma potential whereas the inertially constrained ions cannot, leading to an initial flux imbalance and formation of a self-bias voltage between the source and expansion chambers. In the capacitive mode, the ion acceleration is not well described by an ambipolar relation, while in the inductive and helicon modes the ion acceleration more closely follows an ambipolar relation. The scaling of the potential gradient with the argon flow rate and RF power are investigated, with the largest potential gradients observed for the lowest flow rates in the capacitive mode. The magnitude of the self-bias voltage agrees with that predicted for RF self-bias at a wall. Rapid fluctuations in the plasma potential result in a time-dependent axial electron flux that acts to 'neutralize' the accelerated ion population, resulting in a zero net time-averaged current through the acceleration region when an insulating upstream boundary condition is enforced. Grounding the upstream endplate increases the self-bias voltage compared to a floating endplate.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

The enhanced ASDEX Upgrade pellet centrifuge launcher

Pellets played an important role in the program of ASDEX Upgrade serving both for investigations on efficient particle fuelling and high density scenarios but also for pioneering work on Edge Localised Mode (ELM) pacing and mitigation. Initially designed for launching fuelling pellets from the magnetic low field side, the system was converted already some time ago to inject pellets from the magnetic high field side as much higher fuelling efficiency was found using this configuration. In operation for more than 20 years, the pellet launching system had to undergo a major revision and upgrading, in particular of its control system. Furthermore, the control system installed adjacent to the launcher had to be transferred to a more distant location enforcing a complete galvanic separation from torus potential and a fully remote control solution. Changing from a hybrid system consisting of PLC S5/S7 and some hard wired relay control to a state of the art PLC system allowed the introduction of several new operational options enabling more flexibility in the pellet experiments. This article describes the new system architecture of control hardware and software, the operating procedure, and the extended operational window. First successful applications for ELM pacing and triggering studies are presented as well as utilization for the development of high density scenarios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Approximate equations of state in two-temperature plasma mixtures

Approximate thermodynamic state relations for multicomponent atomic and molecular gas mixtures are often constructed by artificially partitioning the mixture into its constituent materials and requiring the separated materials to be in temperature and pressure equilibrium. Iterative numerical algorithms have been employed to enforce this equilibration and compute the resulting approximate state relations in single-temperature mixtures. In partially ionized gas mixtures, there is both theoretical and empirical evidence that equilibrating the chemical potentials, number densities, or partial pressures of the free electrons is likely to produce more accurate results than equilibrating the total pressures. Moreover, in many situations of practical interest the free electrons and heavy particles have different temperatures. In this paper, we present a generalized algorithm for equilibrating the heavy-particle and electron temperatures and a third user-specified independent thermodynamic variable in a two-temperature plasma mixture. Test calculations based on the equilibration of total pressure vs. electron pressure are presented for three different mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

A new hydrocarbon empirical potential in angle bending calculation for the molecular dynamics simulation

Typically, short range potential only depends on neighbouring atoms and its parameters function can be categorized into bond stretching, angle bending and bond rotation potential. In this paper, we present our work called Angle Bending (AB) potential, whereas AB potential is the extension of our previous work namely Bond Stretching (BS) potential. Basically, potential will tend to zero after truncated region, potential in specific region can be represented by different piecewise polynomial. We proposed the AB piecewise potential which is possible to solve a system involving three atoms. AB potential able to handle the potential of covalent bonds for three atoms as well as two atoms cases due to its degeneracy properties. Continuity for the piecewise polynomial has been enforced by coupling with penalty methods. There are still plenty of improvement spaces for this AB potential. The improvement for three atoms AB potential will be studied and further modified into torsional potential which are the ongoing current research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Quantum transport of a nanowire field-effect transistor with complex phonon self–energy

In this work, the impact of the real part of the phonon self-energy on the transfer characteristics of a silicon nanowire transistor is investigated. The physical effects of the real part of the self-energy are to create a broadening and a shift on the density of states. This increases the drain current in the sub–threshold region and decreases it in the above–the–threshold region. In the first region, the current is increased as a result of an increase of charge in the middle of the channel. In the second one, the electrostatic self–consistency or the enforcement of charge neutrality in the channel reduces the current because a substantial amount of electrons are under the first subband and have imaginary wave vectors. The change in the phonon–limited mobility due to the real part of self–energy is evaluated for a nanowire transistor and a nanowire in which there is not source to drain barrier. We also assess the validity of Mathiessen's rule using the self–consistent NEGF simulations and the Kubo–Greenwood formalism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Submillimeter laboratory identification of CH{sup +} and CH{sub 2}D{sup +}

Laboratory identification of two basic and important interstellar molecular ions is presented. The J = 1 - 0 rotational transition of {sup 12}CH{sup +} together with those of {sup 13}CH{sup +} and {sup 12}CD{sup +} was observed in the laboratory. The newly obtained frequencies were found to be different from those reported previously. Various experimental evidences firmly support the new measurements. In addition, the Zeeman effect and the spin-rotation hyperfine interaction enforce the laboratory identification with no ambiguity. Rotational lines of CH{sub 2}D{sup +} were observed in the submillimeter-wave region. This laboratory observation is consistent with a recent tentative identification of CH{sub 2}D{sup +} toward Ori IRc2.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Dynamic analysis of the urban-based low-carbon policy using system dynamics: Focused on housing and green space

To systematically manage the energy consumption of existing buildings, the government has to enforce greenhouse gas reduction policies. However, most of the policies are not properly executed because they do not consider various factors from the urban level perspective. Therefore, this study aimed to conduct a dynamic analysis of an urban-based low-carbon policy using system dynamics, with a specific focus on housing and green space. This study was conducted in the following steps: (i) establishing the variables of urban-based greenhouse gases (GHGs) emissions; (ii) creating a stock/flow diagram of urban-based GHGs emissions; (iii) conducting an information analysis using the system dynamics; and (iv) proposing the urban-based low-carbon policy. If a combined energy policy that uses the housing sector (30%) and the green space sector (30%) at the same time is implemented, 2020 CO{sub 2} emissions will be 7.23 million tons (i.e., 30.48% below 2020 business-as-usual), achieving the national carbon emissions reduction target (26.9%). The results of this study could contribute to managing and improving the fundamentals of the urban-based low-carbon policies to reduce greenhouse gas emissions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2015

Weight optimization of large span steel truss structures with genetic algorithm

The paper presents the weight optimization process of the main steel truss that supports the Slatina Sport Hall roof. The structure was loaded with self-weight, dead loads, live loads, snow, wind and temperature, grouped in eleven load cases. The optimization of the structure was made using genetic algorithms implemented in a Matlab code. A total number of four different cases were taken into consideration when trying to determine the lowest weight of the structure, depending on the types of connections with the concrete structure ( types of supports, bearing modes), and the possibility of the lower truss chord nodes to change their vertical position. A number of restrictions for tension, maximum displacement and buckling were enforced on the elements, and the cross sections are chosen by the program from a user data base. The results in each of the four cases were analyzed in terms of weight, element tension, element section and displacement. The paper presents the optimization process and the conclusions drawn.

42 ENGINEERING↗
DOE OSTI2015

Inter-dot strain field effect on the optoelectronic properties of realistic InP lateral quantum-dot molecules

We report on numerical simulations of InP surface lateral quantum-dot molecules on In{sub 0.48}Ga{sub 0.52 }P buffer, using a model strictly derived by experimental results by extrapolation of the molecules shape from atomic force microscopy images. Our study has been inspired by the comparison of a photoluminescence spectrum of a high-density InP surface quantum dot sample with a numerical ensemble average given by a weighted sum of simulated single quantum-dot spectra. A lack of experimental optical response from the smaller dots of the sample is found to be due to strong inter-dot strain fields, which influence the optoelectronic properties of lateral quantum-dot molecules. Continuum electromechanical, k{sup →}·p{sup →} bandstructure, and optical calculations are presented for two different molecules, the first composed of two dots of nearly identical dimensions (homonuclear), the second of two dots with rather different sizes (heteronuclear). We show that in the homonuclear molecule the hydrostatic strain raises a potential barrier for the electrons in the connection zone between the dots, while conversely the holes do not experience any barrier, which considerably increases the coupling. Results for the heteronuclear molecule show instead that its dots do not appear as two separate and distinguishable structures, but as a single large dot, and no optical emission is observed in the range of higher energies where the smaller dot is supposed to emit. We believe that in samples of such a high density the smaller dots result as practically incorporated into bigger molecular structures, an effect strongly enforced by the inter-dot strain fields, and consequently it is not possible to experimentally obtain a separate optical emission from the smaller dots.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Study of ultrasonic characterization and propagation in austenitic welds: The MOSAICS project

Regulatory requirements enforce a volumetric inspection of welded components of nuclear equipments. However, the multi-pass austenitic welds are characterized by anisotropic and heterogeneous structures which lead to numerous disturbances of the ultrasonic beam. The MOSAICS project supported by the ANR (French National Research Agency) aims at matching various approaches to improve the prediction of the ultrasonic testing in those welds. The first stage consists in characterizing the weld structure (determination of the columnar grain orientation and measurements of elastic constants and attenuation coefficients). The techniques of characterization provide input data for the modeling codes developed in another task of the project. For example, a 3D version of the finite elements code ATHENA is developed by EDF R and D to take into account anisotropic texture in any direction. Semi-analytical models included in CIVA software are also improved to better predict the ultrasonic propagation in highly anisotropic and heterogeneous structures. The last stage deals with modeling codes validation based on experimental inspections on representative mock-ups containing calibrated defects. The objective of this paper is to give an overview of the MOSAICS project and to present specific results illustrating the various tasks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The same number of optimized parameters scheme for determining intermolecular interaction energies

We introduce the Same Number Of Optimized Parameters (SNOOP) scheme as an alternative to the counterpoise method for treating basis set superposition errors in calculations of intermolecular interaction energies. The key point of the SNOOP scheme is to enforce that the number of optimized wave function parameters for the noninteracting system is the same as for the interacting system. This ensures a delicate balance between the quality of the monomer and dimer finite basis set calculations. We compare the SNOOP scheme to the uncorrected and counterpoise schemes theoretically as well as numerically. Numerical results for second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster with single, double, and approximate triple excitations (CCSD(T)) show that the SNOOP scheme in general outperforms the uncorrected and counterpoise approaches. Moreover, we iterate that SNOOP interaction energies calculated using a given basis set are of similar quality as those determined by basis set extrapolation of counterpoise-corrected results obtained at a similar computational cost.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Element free Galerkin formulation of composite beam with longitudinal slip

Behaviour between two materials in composite beam is assumed partially interact when longitudinal slip at its interfacial surfaces is considered. Commonly analysed by the mesh-based formulation, this study used meshless formulation known as Element Free Galerkin (EFG) method in the beam partial interaction analysis, numerically. As meshless formulation implies that the problem domain is discretised only by nodes, the EFG method is based on Moving Least Square (MLS) approach for shape functions formulation with its weak form is developed using variational method. The essential boundary conditions are enforced by Langrange multipliers. The proposed EFG formulation gives comparable results, after been verified by analytical solution, thus signify its application in partial interaction problems. Based on numerical test results, the Cubic Spline and Quartic Spline weight functions yield better accuracy for the EFG formulation, compares to other proposed weight functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Self-consistent quantum kinetic theory of diatomic molecule formation

A quantum kinetic theory of molecule formation is presented which includes three-body recombination and radiative association for a thermodynamically closed system which may or may not exchange energy with its surrounding at a constant temperature. The theory uses a Sturmian representation of a two-body continuum to achieve a steady-state solution of a governing master equation which is self-consistent in the sense that detailed balance between all bound and unbound states is rigorously enforced. The role of quasibound states in catalyzing the molecule formation is analyzed in complete detail. The theory is used to make three predictions which differ from conventional kinetic models. These predictions suggest significant modifications may be needed to phenomenological rate constants which are currently in wide use. Implications for models of low and high density systems are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Mechanical behavior of a composite interface: Calcium-silicate-hydrates

The generalized stacking fault (GSF) is a conceptual procedure historically used to assess shear behavior of defect-free crystalline structures through molecular dynamics or density functional theory simulations. We apply the GSF technique to the spatially and chemically complex quasi-layered structure of calcium-silicate-hydrates (C-S-H), the fundamental nanoscale binder within cementitious materials. A failure plane is enforced to calculate the shear traction-displacement response along a composite interface containing highly confined water molecules, hydroxyl groups, and calcium ions. GSF simulations are compared with affine (homogeneous) shear simulations, which allow strain to localize naturally in response to the local atomic environment. Comparison of strength and deformation behavior for the two loading methods shows the composite interface controls bulk shear deformation. Both models indicate the maximum shear strength of C-S-H exhibits a normal-stress dependency typical of cohesive-frictional materials. These findings suggest the applicability of GSF techniques to inhomogeneous structures and bonding environments, including other layered systems such as biological materials containing organic and inorganic interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients

This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performing microcanonical excited state molecular dynamics with p-nitroaniline.

74 ATOMIC AND MOLECULAR PHYSICS↗