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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Methods for separating non-fibrous solids from liquids using a double-roller

A method for separating solids from liquids is disclosed. A double-roller system is provided. A process fluid is provided to the double-roller system. The process fluid comprises a suspended solid and a process liquid. The suspended solid comprises non-fibrous solid particles. A portion of the process fluid is compressed through the double-roller system to produce a compressed portion of the suspended solid. A product stream and a dilute fluid stream are separated. The product stream comprises a compressed portion of the suspended solid and a first portion of the process liquid. The dilute fluid stream comprises a second portion of the suspended solid and a second portion of the process liquid.

42 ENGINEERING↗
DOE OSTI2025

CpFe(CO) 2 Radical Generated from Dinuclear [CpFe(CO) 2 ] 2 and Mononuclear (Cp)(CO) 2 Fe(H): Density Functional Theory Is Accurate for One, But Not Both

Density functional theory (DFT) methods remain the most practical approach to calculating properties and reaction mechanisms of transition metal complexes. While the accuracy of DFT methods has been evaluated for some properties of mononuclear organometallic complexes there has been a general lack of evaluation for dinuclear organometallic complexes, in particular bonding changes related to reaction mechanisms. Here, this work evaluated DFT and coupled cluster methods for the accuracy of calculating the CpFe(CO) 2 radical (Fp•) generated from dinuclear [CpFe(CO) 2 ] 2 (Fp 2 ) and mononuclear [(Cp)(CO) 2 Fe(H)] (Fp-H). This transition metal radical fragment was evaluated because dinuclear complexes built with it have recently shown a variety of unique reactions but has proven challenging to accurately calculate with DFT methods. Here we show that DFT methods provide a surprising wide range of fragmentation energies for Fp 2 and lower and mid rung DFT methods as well as DLPNO–CCSD(T) perform well for this dissociation energy. The highest rung double-hybrid methods have a large range in the Fp 2 dissociation energy, and the energy greatly depends on the amount of MP2 correlation energy included. For generating Fp• from Fp-H the lower and mid rung methods that worked well for Fp 2 showed significant error. Double-hybrid methods unfortunately are only accurate for the Fe–H bond if they are very inaccurate for the Fp 2 dissociation energy. While DLPNO–CCSD(T) is not perfect, and not close to chemically accurate for the Fe–H bond, it does provide reasonable accuracy for both Fp 2 and Fp-H dissociation energies.

density functional theory↗
DOE OSTI2022

New Hybrid Model for Evaluating the Frequency-Dependent Leakage Inductance of a Variable Inductance Transformer (VIT)

Skin and proximity effects can cause a significant drop in the effective leakage inductance of a transformer when the operating frequency is increased. Although the magnetic image method-based double-2-D model can calculate the lowfrequency leakage inductance with sufficient accuracy, it is inherently a frequency-independent model. While Dowell’s 1-D model uses frequency-dependent relations to account for both skin and proximity effects, its accuracy is severely affected by the assumed winding geometry. In this paper, a hybrid model is proposed that uses superposition to combine a modified Dowell’s model with the double-2-D model. The proposed model is investigated on a variable inductance transformer (VIT)—a partially-filled transformer whose leakage inductance can be varied by moving one of the windings mechanically. The frequency-dependent leakage inductances of the VIT evaluated using the hybrid model are in excellent agreement with the corresponding finite element method (FEM) simulated and experimentally measured values, thereby validating the proposed hybrid model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Characterization of Radiation Induced Defects Across Scales

The Whole Powder Pattern Modelling (WPPM) approach of diffraction line profile analysis (LPA) was applied for the first time on PuO 2 in order to understand the evolution of the microstructural properties as a function of process conditions. Crystallite size distributions and defect concentrations were determined by WPPM on three different PuO 2 samples - including one with a bimodal distribution and compared to the result of more common LPA analyses used in PuO 2 literature studies (e.g. Scherrer equation, double Voigt method). The conclusion was that a lognormal distribution of spherical crystallites with dislocations most closely represent the microstructure of PuO 2 produced by heating Pu 2 (C 2 O 4 ) 3 (H 2 O) 6 •3H 2 O between 650°C and 850°C. The volume-weighted mean column length (Lvol) parameter obtained from the double Voigt method for the monomodal samples were the same as the Lvol obtained from the WPPM within uncertainty. The two LPA methods did not agree on the Lvol parameters of the bimodal distribution sample with only the WPPM getting values that were consistent with the individual components. The WPPM can potentially provide more insight into future studies of the influences on the microstructure properties of PuO 2 .

36 MATERIALS SCIENCE↗
NASA NTRS1979

A form-factor method for determining the structure of distorted stars

The equilibrium equations of a uniformly rotating and tidally distorted star are reduced to the same form as for a spherical star except for the inclusion of two form factors. One factor, expressing the buoyancy effects of centrifugal force, is determined directly from the integrated structure variables. The other factor, expressing the deviation from spherical shape, is shown to be relatively insensitive to errors in the assumed shape, so that accurate solutions are obtained in spite of the use of an a priori shape. The method is employed by adding computations for the factors to an existing spherical model program. Upper Main Sequence models determined by this method compare closely with results from the double approximation method even for critical rotation and tidal distortion.

Wolfe, R. H., Jr.↗
DOE OSTI2022

Coupled Cluster Downfolding Methods: the effect of double commutator terms on the accuracy of ground-state energies

Downfolding coupled cluster (CC) techniques have recently been introduced into quantum chemistry as a tool for the dimensionality reduction of the many-body quantum problem. As opposed to earlier formulations in physics and chemistry based on the concept of effective Hamiltonians, the appearance of the downfolded Hamiltonians is a natural consequence of the single-reference exponential parametrization of the wave function. In this paper, we discuss the impact of higher-order terms originating in double commutators. In analogy to previous studies, we consider the case when only one- and two-body interactions are included in the downfolded Hamiltonians. We demonstrate the efficiency of the many-body expansions involving single and double commutators for the unitary extension of the downfolded Hamiltonians on the example of the beryllium atom, and bond-breaking processes in the Li2 and H2O molecules. For the H2O system, we also analyze energies obtained with downfolding procedures as functions of the active space size.

quantum computing, quantum algorithms, electronic ↗
NASA NTRS1984

Elimination of clock errors in a GPD based tracking system

This paper discusses the estimation problem for a GPS based tracking system which is used for low earth satellite orbit determination and for geodynamic research. The clock errors involved in the measurements are eliminated in order to obtain a solution. Two methods used to eliminate the clock errors, the double differencing method and the linear combination method are discussed and compared. The accuracy of the solution, the redundancy and the correlation of the differenced or the combined data are investigated. Numerical results of the two methods are presented.

Wu, J.-T.↗
DOE OSTI2020

Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations

The accurate description of excited vibronic states is important for modeling a wide range of photoinduced processes. The nuclear-electronic orbital (NEO) approach, which treats specified protons on the same level as the electrons, can describe excited electronic-protonic states. Herein the multicomponent equation-of-motion coupled cluster with singles and doubles (NEO-EOM-CCSD) method and its time-domain counterpart, TD-NEO-EOM-CCSD, are developed and implemented. The application of these methods to the HCN molecule highlights their capabilities. These methods predict qualitatively reasonable energies and intensities for a combination band corresponding to simultaneous excitation of two vibrational modes, as well as an overtone. These methods also describe states with double excitation character, such as excited electronic-protonic states corresponding to the simultaneous excitation of an electron and a proton. The ability of the NEO-EOM-CCSD method and its time-dependent counterpart to describe combination bands, overtones, and double excitations will enable a wide range of photochemical applications.

Pavosevic, Fabijan↗
NASA NTRS1989

Ordering of the O-O stretching vibrational frequencies in ozone

The ordering of nu1 and nu3 for O3 is incorrectly predicted by most theoretical methods, including some very high level methods. The first systematic electron correlation method based on one-reference configuration to solve this problem is the coupled cluster single and double excitation method. However, a relatively large basis set, triple zeta plus double polarization is required. Comparison with other theoretical methods is made.

Scuseria, Gustavo E.↗
NASA NTRS1989

Measuring Mechanical Properties Of Optical Glasses

Report discusses mechanical tests measuring parameters of strength and fracture mechanics of optical glasses. To obtain required tables of mechanical properties of each glass of interest, both initial-strength and delayed-fracture techniques used. Modulus of rupture measured by well-known four-point bending method. Initial bending strength measured by lesser-known double-ring method, in which disk of glass supported on one face near edge by larger ring and pressed on its other face by smaller concentric ring. Method maximizes stress near center, making it more likely specimen fractures there, and thereby suppresses edge effects. Data from tests used to predict reliabilities and lifetimes of glass optical components of several proposed spaceborne instruments.

Tucker, Dennis S.↗
DOE OSTI2021

Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties

The paper reports a formulation of analytic energy first derivatives for the coupled-cluster singles and doubles augmented with noniterative triples [CCSD(T)] method with spin–orbit coupling included at the orbital level and an implementation for evaluation of first-order properties. Here, the new development extends the applicability of relativistic coupled cluster methods for heavy-element chemistry and spectroscopy. Benchmark calculations of first-order properties including dipole moments and electric-field gradients using the corresponding exact two-component property integrals are presented for heavy-element containing molecules to demonstrate the usefulness of the present analytic scheme.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Preparation and characterization of isotopically pure Mo targets for nuclear science measurements

Isotopically pure molybdenum targets are essential in various nuclear science measurements. For studies of cross sections of capture reactions on molybdenum, uniform targets with areal densities of hundreds of g/cm 2 are desired. Mechanical rolling of enriched metal pieces or vacuum sputtering methods used in previous studies to prepare molybdenum targets are challenging and involve labor- and time-intensive processes. Therefore, reliable and straightforward methods to produce molybdenum targets are crucial. We have developed a new double-step method to produce targets meeting these needs. The first step consists of evaporating isotopically enriched MoO 3 onto gold backings. The second step involves the reduction of the oxide layer in a 5% H 2 -Ar environment to obtain molybdenum targets. X-ray fluorescence (XRF) spectroscopy, X-ray Diffraction (XRD), a scanning electron microscope/focused ion beam milling, and energy-dispersive X-ray spectroscopy (EDS) were used to characterize the targets. These methods show that the targets exhibit a uniform coverage of Mo over the gold backings. Furthermore, significant volume shrinkage occurring during the reduction of MoO 3 creates a porous Mo layer where the gold diffuses due to the high processing temperatures, resulting in mixed Mo–Au layers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1986

Methods for the solution of radiative transfer equation

To obtain an exact solution of the radiative-transfer equation in media where both absorption and scattering are significant, the usual approach is to use a numerical method. Three methods are known in the literature: invariant imbedding, eigenvalue-eigenfunction, and matrix doubling. This paper examines the practical application of these methods to the problem of emission from an inhomogeneous (Rayleigh) layer, the effects of layer parameters on the stability. It is found that invariant imbedding is most suitable for computing emission from an inhomogeneous layer with a temperature profile but tends to be unstable as the optical thickness of the layer increases beyond 0.5. On the other hand, the matrix-doubling method is stable for arbitrary optical thickness but is not suitable for handling multilayers. The eigenvalue-eigenfunction method is more stable than the invariant imbedding as optical thickness increases up to 2.0. It also permits temperature profile in the layer, but the computation is much more complicated. It is less stable than the matrix-doubling method when optical thickness is larger than 2.0. In general, the choice of a method is dependent on the nature of the problem.

Chen, M. F.↗