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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Thermal transport across graphene and single layer hexagonal boron nitride

As the dimensions of nanocircuits and nanoelectronics shrink, thermal energies are being generated in more confined spaces, making it extremely important and urgent to explore for efficient heat dissipation pathways. In this work, the phonon energy transport across graphene and hexagonal boron-nitride (h-BN) interface is studied using classic molecular dynamics simulations. Effects of temperature, interatomic bond strength, heat flux direction, and functionalization on interfacial thermal transport are investigated. It is found out that by hydrogenating graphene in the hybrid structure, the interfacial thermal resistance (R) between graphene and h-BN can be reduced by 76.3%, indicating an effective approach to manipulate the interfacial thermal transport. Improved in-plane/out-of-plane phonon couplings and broadened phonon channels are observed in the hydrogenated graphene system by analyzing its phonon power spectra. The reported R results monotonically decrease with temperature and interatomic bond strengths. No thermal rectification phenomenon is observed in this interfacial thermal transport. Results reported in this work give the fundamental knowledge on graphene and h-BN thermal transport and provide rational guidelines for next generation thermal interface material designs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Chemical accuracy from quantum Monte Carlo for the benzene dimer

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of −2.3(4) and −2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is −2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.

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

Simulations of the THz spectrum of liquid water incorporating the effects of intermolecular charge fluxes through hydrogen bonds

The intensity of the band at ∼200 cm{sup −1} (∼6 THz) in the Terahertz spectrum of liquid water mainly arises from the modulations of the extent of intermolecular charge transfer through hydrogen bonds, called intermolecular charge fluxes, occurring upon molecular translations along the O…H hydrogen bonds. To obtain reasonable spectral profiles from simulations, it is necessary to effectively incorporate the effects of those intermolecular charge fluxes, but apparently it is not possible by simple classical molecular dynamics simulations with fixed atomic partial charges even if they are amended by molecular induced dipoles due to intermolecular electrostatic interactions. The present paper shows how we can do reasonably correct spectral simulations, without resorting to fully ab initio molecular dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dynamics and fragmentation of van der Waals and hydrogen bonded cluster cations: (NH{sub 3}){sub n} and (NH{sub 3}BH{sub 3}){sub n} ionized at 10.51 eV

A 118 nm laser is employed as a high energy, single photon (10.51 eV/photon) source for study of the dynamics and fragmentation of the ammonia borane (NH{sub 3}BH{sub 3}) cation and its cluster ions through time of flight mass spectrometry. The behavior of ammonia ion and its cluster ions is also investigated under identical conditions in order to explicate the ammonia borane results. Charge distributions, molecular orbitals, and spin densities for (NH{sub 3}BH{sub 3}){sub n} and its cations are explored at both the second-order perturbation theory (MP2) and complete active space self-consistent field (CASSCF) theory levels. Initial dissociation mechanisms and potential energy surfaces for ionized NH{sub 3}BH{sub 3}, NH{sub 3}, and their clusters are calculated at the MP2/6-311++G(d,p) level. Protonated clusters (NH{sub 3}){sub x}H{sup +} dominate ammonia cluster mass spectra: our calculations show that formation of (NH{sub 3}){sub n−1}H{sup +} and NH{sub 2} from the nascent (NH{sub 3}){sub n}{sup +} has the lowest energy barrier for the system. The only common features for the (NH{sub 3}){sub n}{sup +} and (NH{sub 3}BH{sub 3}){sub n}{sup +} mass spectra under these conditions are found to be NH{sub y}{sup +} (y = 0,…,4) at m/z = 14–18. Molecular ions with both {sup 11}B and {sup 10}B isotopes are observed, and therefore, product ions observed for the (NH{sub 3}BH{sub 3}){sub n} cluster system derive from (NH{sub 3}BH{sub 3}){sub n} clusters themselves, not from the NH{sub 3} moiety of NH{sub 3}BH{sub 3} alone. NH{sub 3}BH{sub 2}{sup +} is the most abundant ionization product in the (NH{sub 3}BH{sub 3}){sub n}{sup +} cluster spectra: calculations support that for NH{sub 3}BH{sub 3}{sup +}, an H atom is lost from the BH{sub 3} moiety with an energy barrier of 0.67 eV. For (NH{sub 3}BH{sub 3}){sub 2}{sup +} and (NH{sub 3}BH{sub 3}){sub 3}{sup +} clusters, a B{sup δ+}⋯H{sup δ−}⋯{sup δ−}H⋯{sup δ+}B bond can form in the respective cluster ions, generating a lower energy, more stable ion structure. The first step in the (NH{sub 3}BH{sub 3}){sub n}{sup +} (n = 2, 3) dissociation is the breaking of the B{sup δ+}⋯H{sup δ−}⋯{sup δ−}H⋯{sup δ+}B moiety, leading to the subsequent release of H{sub 2} from the latter cluster ion. The overall reaction mechanisms calculated are best represented and understood employing a CASSCF natural bond orbital description of the valence electron distribution for the various clusters and monomers. Comparison of the present results with those found for solid NH{sub 3}BH{sub 3} suggests that NH{sub 3}BH{sub 3} can be a good hydrogen storage material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Modeling of high intensity orbital angular momentum beams for laser–plasma interactions

In this work, we explore the field of high intensity orbital angular momentum (OAM) beams, their generation with spiral phase mirrors, and the theory behind modeling both ideal and realistic beams. We explore OAM beam asymmetries introduced by aberrations in the beam, manufacturing defects, and bandwidth. A full three-dimensional description of the paraxial Laguerre–Gaussian (LG) modes suitable for modeling beams down to f/2 focal geometries is derived. A perturbative approach to modeling asymmetric OAM beams is introduced showing that only three LG modes are sufficient to model a wide variety of OAM asymmetries. The models are compared with experimental results followed by a discussion on the future of high intensity OAM beams in plasma physics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Contactless excitation of acoustic resonance in insulating wafers

Contactless excitation and detection of high harmonic acoustic overtones in a thin insulator single crystal are described using radio frequency spectroscopy techniques. Single crystal [001] silicon wafer samples were investigated, one side covered with a Nb thin film, the common starting point for the fabrication of quantum devices. Additionally, the coupling between electromagnetic signals and mechanical oscillation is achieved from the Lorentz force generated by an external magnetic field. This method is suitable for any sample with a metallic surface or covered with a thin metal film. High resolution measurements of the temperature dependence of the sound velocity and elastic constants of silicon are reported and compared with known results.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

On parallel laser beam merger in plasmas

Self-focusing instability is a well-known phenomenon of nonlinear optics, which is of great importance in the field of laser–plasma interactions. Self-focusing instability leads to beam focusing and, consequently, breakup into multiple laser filaments. The majority of applications tend to avoid a laser filamentation regime due to its detrimental role on laser spot profile and peak intensity. In our work, using nonlinear Schrödinger equation solver and particle-in-cell simulations, we address the problem of interaction of multiple parallel beams in plasmas. We consider both non-relativistic and moderately relativistic regimes and demonstrate how the physics of parallel beam interaction transitions from the familiar self- and mutual-focusing instabilities in the non-relativistic regime to a moderately relativistic regime, where an analytical description of filament interaction is not available.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Formation and optical properties of indium nanoparticle arrays for deep-UV plasmonics

We utilize a combined computational-experimental approach to examine the influence of indium nanoparticle (NP) array distributions on deep-ultraviolet (UV) plasmon resonances. For photon energies < 5.7 eV, analysis of ellipsometric spectra reveals an increase in silicon reflectance induced by indium NP arrays on silicon. For various energies in the range 5.7–7.0 eV, a decrease in reflectance is induced by the NP arrays. Similar trends in reflectance are predicted from finite-difference time-domain (FDTD) simulations using NP size distributions extracted from atomic-force micrographs as input. In addition, in the energy range of 7.4–9.2 eV, the FDTD simulations reveal reflectance minima, characteristic of localized surface plasmon resonances. Here, electron energy-loss spectroscopy collected from individual indium NPs reveals the presence of LSPR at ≈ 8 eV, further supporting the promise of indium NP arrays on silicon for deep-UV plasmonics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nanodiamonds with SiV colour centres for quantum technologies

Properties of silicon-vacancy (SiV) colour centres in ultra-nanosize diamonds are studied. Nanodiamonds are obtained at a high temperature and pressure, which induced transformations in mixtures of organic and hetero-organic compounds without metal-catalysts. The size distribution of grown nanodiamonds is determined by the methods of transmission electron microscopy and atomic-force microscopy, as well as by using the model of phonon spatial localisation. In addition, Raman spectra of various nanodiamonds and luminescence properties of SiV-centres are investigated. (laser applications and other topics in quantum electronics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Thermal modulation of nonlinear ultrasonic waves for nondestructive evaluation of elastic materials

Temperature variation is often considered an undesirable factor in ultrasonic testing, as wave velocity is highly sensitive to thermal fluctuations. However, completely eliminating the temperature effect is difficult, particularly in tests requiring precise velocity measurements. Recently, a method called Thermal Modulation of Nonlinear Ultrasonics (TMNL) has been developed. Instead of eliminating the thermal effect, the TMNL method leverages the temperature variation as a driving force to stimulate the nonlinear response of the medium and modulate the ultrasonic waves propagating in it. These modulated waves can then be used to evaluate the nonlinear behaviours of the test medium. This paper presents a focused review of the TMNL technique, including its theoretical foundations, particularly the conceptual challenges in integrating thermal effects into classical acoustoelastic theory, and recent applications in non-destructive evaluation (NDE). Three case studies are presented to demonstrate TMNL’s application in detecting microcracking in concrete, assessing ageing in polymer materials, and enabling temperature compensation in acoustoelastic tests. In conclusion, the review also summarises related studies, including photothermal crack modulation, and discusses current limitations and future directions of TMNL in elastic media.

NDE↗
DOE OSTI2023

Auxiliary field diffusion Monte Carlo calculations of magnetic moments of light nuclei with chiral effective field theory interactions

We calculate the magnetic moments of light nuclei $( A < 20 )$ using the auxiliary field diffusion Monte Carlo method and local two- and three-nucleon forces with electromagnetic currents from chiral effective field theory. For all nuclei under consideration, we also calculate the ground-state energies and charge radii. We generally find a good agreement with experimental values for all of these observables. For the electromagnetic currents, we explore the impact of employing two different power counting schemes, and study theoretical uncertainties stemming from the truncation of the chiral expansion order by order for select nuclei within these two approaches. In conclusion, we find that it is crucial to employ consistent power counting schemes for interactions and currents to achieve a systematic order-by-order convergence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Neutron matter from local chiral effective field theory interactions at large cutoffs

Neutron matter is an important many-body system that provides valuable constraints for the equation of state (EOS) of neutron stars. Neutron-matter calculations employing chiral effective field theory (EFT) interactions have been extensively used for this purpose. Among the various many-body methods, quantum Monte Carlo (QMC) methods stand out due to their nonperturbative nature and the achievable precision. However, QMC methods require local interactions as input, which leads to the appearance of stronger regulator artifacts compared to nonlocal interactions. To circumvent this, we employ large-cutoff interactions derived within chiral EFT (400 MeV ≤ Λ 𝑐 ≤ 700MeV) for studies of pure neutron matter. These interactions have been adjusted to nucleon-nucleon scattering phase shifts, the triton binding energy, as well as the triton 𝛽-decay half-life. We find that regulator artifacts significantly decrease with increasing cutoff, leading to a significant reduction of uncertainties in the neutron-matter EOS. We discuss implications for the symmetry energy and demonstrate how our new calculations lead to a reduction in the theoretical uncertainty of predicted neutron-star radii by up to 30% for low-mass stars.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Breast dosimetry in transverse and longitudinal field MRI-Linac radiotherapy systems

Purpose: In the framework of developing the integration of a MRI-Linac system, configurations of MRI-Linac units were simulated in order to improve the dose distribution in tangential breast radiotherapy using transverse and longitudinal magnetic field geometries of Lorentz force for both medial and lateral tangential fields. Methods: In this work, the GEANT4 Monte Carlo (MC) code was utilized to compare dose distributions in breast radiotherapy for Linac-MR systems in the transverse and longitudinal geometries within humanoid phantoms across a range of magnetic field strengths of 0.5 and 1.5 T. The dose increment due to scattering from the coils was investigated for both geometries as well. Computed tomography images of two patients were used for MC simulations. One patient had intact breast while the other was mastectomized. In the simulations, planning and methods of chest wall irradiation were similar to the actual clinical planning. Results: In a longitudinal geometry, the magnetic field is shown to restrict the lateral spread of secondary electrons to the lung, heart, and contralateral organs, which reduced the mean dose of the ipsilateral lung and heart by means of 17.2% and 6% at 1.5 T, respectively. The transverse configuration exhibits a significant increase in tissue interface effects, which increased dose buildup in the entrance regions of the lateral and medial tangent beams to the planning target volume (PTV) and improved dose homogeneity within the PTV. The improved relative average homogeneity index for two patients to the PTV at magnetic field strength of 1.5 T with respect to no magnetic field case evaluated was 11.79% and 34.45% in the LRBP and TRBP geometries, respectively. In both geometries, the simulations show significant mean dose reductions in the contralateral breast and chest wall skin, respectively, by a mean of 16.6% and 24.9% at 0.5 T and 17.2% and 28.1% at 1.5 T in the transverse geometry, and 10.56% and 14.6% at 0.5 T and 11.3% and 16.3% at 1.5 T in the longitudinal geometry. Considering the scattered photons which reflected from the coils, the average relative dose of each voxel is slightly increased by 0.53% and 0.32% in the LRBP and TRBP geometries, respectively. Conclusions: Orienting the B0 magnetic field parallel to the photon beam axis, LRBP geometry, tends to restrict the radial spread of secondary electrons which resulted in dose reduction to the lung. Dosimetry issues observed in both Linac-MR geometries, such as changes to the lateral dose distribution, significantly exhibited dose reduction in the contralateral organs on a representative breast plan. Further, the results show sharper edge dose volume histogram curves at 1.5 T for both geometries, especially in the LRBP configuration.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

X-ray and Theoretical Studies of 2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone

The crystal structure of 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone was determined by X-ray diffraction method. The compound crystallizes in orthorhombic crystal system, sp. gr. Pbca. The atoms that constitute thiadiazole and phenyl rings do not form any significant deviation from the ring planes. Compound has two intermolecular N–H···N hydrogen bonds and one C–H···π interaction. Using DFT/B3LYP method with 6-31G(d), 6-311G(d), 6-311G(d, p), and 6-311++G(d, p) basis sets, the molecular geometry of the compound was optimised. Bond lenghts, bond angles, torsion angles, dihedral angles, and HOMO–LUMO were calculated from the optimised geometry of the compound. The results obtained by X-ray diffraction method were compared with the results obtained through four different basis sets. Total energy of the molecule was calculated for four different basis sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Formation of a memristor matrix based on titanium oxide and investigation by probe-nanotechnology methods

The results of investigation of a memristor-matrix model on the basis of titanium-oxide nanoscale structures (ONSs) fabricated by methods of focused ion beams and atomic-force microscopy (AFM) are presented. The effect of the intensity of interaction between the AFM probe and the sample surface on the memristor effect in the titanium ONS is shown. The memristor effect in the titanium ONS is investigated by an AFM in the mode of spreading-resistance map. The possibility of the recording and erasure of information in the submicron cells is shown on the basis of using the memristor effect in the titanium ONS, which is most promising for developing the technological processes of the formation of resistive operation memory cells.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Predictive Equations for Adult Pulmonary Function in Zhejiang Province, China

Background. Accurate interpretation of lung function tests requires appropriate spirometry reference values derived from large-scale population-specific epidemiological surveys. The aim of this cross-sectional study was to establish normal spirometric values for the population of healthy, nonsmoking Han Chinese adults residing in Zhejiang province, China. Methods. We measured lung function parameters such as forced expiratory volume in 1 s, forced vital capacity, peak expiratory flow, maximal midexpiratory flow, and diffusion capacity for carbon monoxide and considered age, height, and weight as independent factors that may modify these parameters. The clinical data were divided into the study arm and validation group. The study arms were used to construct predictive equations using stepwise multiple linear regression, and data from the validation group were used to assess the robustness of the equations. Results. The 3866 participants were randomized into a study arm (n = 1,949) and a validation arm (n = 1,917). Lung function parameters had a negative association with age and a positive association with height. Data from the two groups were similar. Predictive equations were constructed from the study arm, and the validation group was used to test the feasibility of the reference equations. Conclusions. The reference values we derived can be used to evaluate lung function in this cohort in both epidemiological studies and clinical practice.

Dong, Li↗
DOE OSTI2018

The Effects of Stochastic Velocity Variations on Estimating Time Dependent Seismic Moment Tensors: Applications to the Blue Mountain Well Perforation Data

Resolving the time dependent terms in the seismic moment tensor provides important information that can be used to interpret the source process of an explosion, including the separation of isotropic explosion terms from shear forces and potentially isolated force couples. In this report, we detail our method of inverting three component seismic data for the seismic moment tensor. We review possible seismic source models from the simplest isotropic explosion type source to those incorporating the six independent moment tensor terms. The inversion we describe is formulated in the frequency domain, and results in estimates of time dependent moment tensor components. The inversion relies on an accurate estimate of the Green's functions of the Earth. However, given the complexity of the Earth, we explore the effects of inaccuracies in the presumed Earth model used to estimate the Green's functions needed for the inversion. Specifically, we explore the effects of stochastic variations in the Earth models on the inversion results. These tests are synthetic throughout, and show that adding stochastic density/velocity heterogeneity in the presumed Earth model results in reduced amplitude seismic moment tensor estimates, as well as degrading the data misfit. We suggest two mitigation strategies. First, produce a suite of Green's functions using different realizations of the stochastic field within the Earth Model. Secondly, perform the in- version in the power spectral domain, eliminating all phase information. Finally, we analyze actual seismic data collected in winter 2017/2018. The seismic data was collected at in active geothermal well site outside of Winnimucca, NV, and was produced during well stimulation operations. In general, the inversion results were poor, with a high degree of data misfit. We hypothesize that the poor results are a function of a poorly constrained Earth model as well as noisy, high-frequency data being used in the inversion.

58 GEOSCIENCES↗
DOE OSTI2014

The Effect of Various Actuator-Line Modeling Approaches on Turbine-Turbine Interactions and Wake-Turbulence Statistics in Atmospheric Boundary-Layer Flow

When using an actuator-line representation of a wind turbine for computational fluid dynamics, it is common practice to volumetrically project the line force onto the flow field to create a body force in the fluid momentum equation. The objective of this study is to investigate how different volumetric projection techniques of the body force created by an actuator-line wind turbine rotor model affect the generated wake characteristics and blade loads in a turbine-turbine interaction problem. Two techniques for the body-force projection width are used , and they are based on either i) the grid spacing, or ii) the combination of grid spacing and an equivalent elliptic blade planform. An array of two NREL 5-MW turbines separated by seven rotor diameters is simulated within a large-eddy simulation solver subject to offshore neutral and moderately-convective atmospheric boundary-layer inflow. Power, thrust,and bending moment histories of both turbines, the statistics of angle of attack and blade loads over 2000 sec, variations in the mean and fluctuating velocity components, and turbulent kinetic energy and selected Reynolds stresses along vertical and spanwise sampling locations in the wake are analyzed. Comparisons for the different techniques of determining the body-force projection width of the actuator-line method are made and their effect on different physical quantities are assessed.

Atmospheric boundary layer, wind turbine wake↗