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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Flexible all-carbon photovoltaics with improved thermal stability

The structurally robust nature of nanocarbon allotropes, e.g., semiconducting single-walled carbon nanotubes (SWCNTs) and C{sub 60}s, makes them tantalizing candidates for thermally stable and mechanically flexible photovoltaic applications. However, C{sub 60}s rapidly dissociate away from the basal of SWCNTs under thermal stimuli as a result of weak intermolecular forces that “lock up” the binary assemblies. Here, we explore use of graphene nanoribbons (GNRs) as geometrically tailored protecting layers to suppress the unwanted dissociation of C{sub 60}s. The underlying mechanisms are explained using a combination of molecular dynamics simulations and transition state theory, revealing the temperature dependent disassociation of C{sub 60}s from the SWCNT basal plane. Our strategy provides fundamental guidelines for integrating all-carbon based nano-p/n junctions with optimized structural and thermal stability. External quantum efficiency and output current–voltage characteristics are used to experimentally quantify the effectiveness of GNR membranes under high temperature annealing. Further, the resulting C{sub 60}:SWCNT:GNR ternary composites display excellent mechanical stability, even after iterative bending tests. - Graphical abstract: The incorporation of solvent resistant, mechanically flexible and electrically addressable 2-D soft graphene nanoribbons facilitates the assembly of photoconductive carbon nano-p/n junctions for thermally stable and flexible photovoltaic cells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Calibration of linear contact stiffnesses in discrete element models using a hybrid analytical-computational framework

Efficient selections of particle-scale contact parameters in discrete element modelling remain an open question. The purpose of this study is to provide a hybrid calibration framework to estimate linear contact stiffnesses (normal and tangential) for both two-dimensional and three-dimensional simulations. Analytical formulas linking macroscopic parameters (Young's modulus, Poisson's ratio) to mesoscopic particle parameters for granular systems are derived based on statistically isotropic packings under small-strain isotropic stress conditions. By taking the derived analytical solutions as initial approximations, the gradient descent algorithm automatically obtains a reliable numerical estimation. The introduced framework is validated with several numerical cases including randomly distributed monodisperse and polydisperse packings. The results show that this hybrid method practically reduces the time for artificial trials and errors to obtain reasonable stiffness parameters. The proposed framework can also be extended to other parameter calibration problems in DEM.

Calibration method↗
DOE OSTI2014

Localized Opto-Mechanical Control of Protein Adsorption onto Carbon Nanotubes

Chemical reactions can be described by an energy diagram along a reaction coordinate in which an activation barrier limits the rate at which reactants can be transformed into products. This reaction impedance can be overcome by reducing the magnitude of the barrier through the use of catalysis, increasing the thermal energy of the system, or through macroscopic mechanical processes. Here, we demonstrate direct molecular-scale control of a reaction through the precise application of opto-mechanical work. The method uses optical gradient forces generated in the evanescent field surrounding hybrid photonic-plasmonic structures to drive an otherwise unlikely adsorption reaction between proteins and carbon nanotubes. The adsorption of immunoglobulins on carbon nanotubes is used as a model reaction and investigated with an extended DLVO theory. The technique is also used to force a Förster resonance energy transfer between fluorophores on mismatched immunoglobulin proteins and is expected to lead to novel forms of chemical synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Computing chemical potentials with machine-learning-accelerated simulations to accurately predict thermodynamic properties of molten salts

The successful design and deployment of next-generation nuclear technologies heavily rely on thermodynamic data for relevant molten salt systems. However, the lack of accurate force fields and efficient methods has limited the quality of thermodynamic predictions from atomistic simulations. Here we propose an efficient free energy framework for computing chemical potentials, which is the central free energy quantity behind many thermodynamic properties. We accelerate our simulations without sacrificing accuracy by using machine learning interatomic potentials trained on density functional theory (DFT) data. Using lithium chloride as our model system, we compute chemical potentials with DFT-accuracy for solid and liquid phases by transmuting ions into noninteracting particles. Notably, in the liquid phase, we demonstrate consistency whether we transmute one ion pair or the entire system into ideal gas particles. By locating the temperature where the chemical potential of solid and liquid phases cross, we predict a melting point of 880 ± 18 K for lithium chloride, which is remarkably close to the experimental value of 883 K. With this successful demonstration, we lay the foundation for high-throughput thermodynamic predictions of many properties that can be derived from the chemical potentials of the minority and majority components in molten salts.

Gibson, Luke D. [Oak Ridge National Laboratory (OR↗
DOE OSTI2014

Microscopic mechanisms of graphene electrolytic delamination from metal substrates

In this paper, hydrogen bubbling delamination of graphene (Gr) from copper using a strong electrolyte (KOH) water solution was performed, focusing on the effect of the KOH concentration (C{sub KOH}) on the Gr delamination rate. A factor of ∼10 decrease in the time required for the complete Gr delamination from Cu cathodes with the same geometry was found increasing C{sub KOH} from ∼0.05 M to ∼0.60 M. After transfer of the separated Gr membranes to SiO{sub 2} substrates by a highly reproducible thermo-compression printing method, an accurate atomic force microscopy investigation of the changes in Gr morphology as a function of C{sub KOH} was performed. Supported by these analyses, a microscopic model of the delamination process has been proposed, where a key role is played by graphene wrinkles acting as nucleation sites for H{sub 2} bubbles at the cathode perimeter. With this approach, the H{sub 2} supersaturation generated at the electrode for different electrolyte concentrations was estimated and the inverse dependence of t{sub d} on C{sub KOH} was quantitatively explained. Although developed in the case of Cu, this analysis is generally valid and can be applied to describe the electrolytic delamination of graphene from several metal substrates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Anomalous diffusion of field lines and charged particles in Arnold-Beltrami-Childress force-free magnetic fields

The cosmic magnetic fields in regions of low plasma pressure and large currents, such as in interstellar space and gaseous nebulae, are force-free in the sense that the Lorentz force vanishes. The three-dimensional Arnold-Beltrami-Childress (ABC) field is an example of a force-free, helical magnetic field. In fluid dynamics, ABC flows are steady state solutions of the Euler equation. The ABC magnetic field lines exhibit a complex and varied structure that is a mix of regular and chaotic trajectories in phase space. The characteristic features of field line trajectories are illustrated through the phase space distribution of finite-distance and asymptotic-distance Lyapunov exponents. In regions of chaotic trajectories, an ensemble-averaged variance of the distance between field lines reveals anomalous diffusion—in fact, superdiffusion—of the field lines. The motion of charged particles in the force-free ABC magnetic fields is different from the flow of passive scalars in ABC flows. The particles do not necessarily follow the field lines and display a variety of dynamical behavior depending on their energy, and their initial pitch-angle. There is an overlap, in space, of the regions in which the field lines and the particle orbits are chaotic. The time evolution of an ensemble of particles, in such regions, can be divided into three categories. For short times, the motion of the particles is essentially ballistic; the ensemble-averaged, mean square displacement is approximately proportional to t{sup 2}, where t is the time of evolution. The intermediate time region is defined by a decay of the velocity autocorrelation function—this being a measure of the time after which the collective dynamics is independent of the initial conditions. For longer times, the particles undergo superdiffusion—the mean square displacement is proportional to t{sup α}, where α > 1, and is weakly dependent on the energy of the particles. These super-diffusive characteristics, both of magnetic field lines and of particles moving in these fields, strongly suggest that theories of transport in three-dimensional chaotic magnetic fields need a shift from the usual paradigm of quasilinear diffusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Gallium surface diffusion on GaAs (001) surfaces measured by crystallization dynamics of Ga droplets

We present accurate measurements of Ga cation surface diffusion on GaAs surfaces. The measurement method relies on atomic force microscopy measurement of the morphology of nano–disks that evolve, under group V supply, from nanoscale group III droplets, earlier deposited on the substrate surface. The dependence of the radius of such nano-droplets on crystallization conditions gives direct access to Ga diffusion length. We found an activation energy for Ga on GaAs(001) diffusion E{sub A}=1.31±0.15 eV, a diffusivity prefactor of D₀=0.53(×2.1±1) cm² s⁻¹ that we compare with the values present in literature. The obtained results permit to better understand the fundamental physics governing the motion of group III ad–atoms on III–V crystal surfaces and the fabrication of designable nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Solvent electronic polarization effects on a charge transfer excitation studied by the mean-field QM/MM method

Electronic polarization effects of a medium can have a significant impact on a chemical reaction in condensed phases. We discuss the effects on the charge transfer excitation of a chromophore, N,N-dimethyl-4-nitroaniline, in various solvents using the mean-field QM/MM method with a polarizable force field. The results show that the explicit consideration of the solvent electronic polarization effects is important especially for a solvent with a low dielectric constant when we study the solvatochromism of the chromophore.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Enhancing SRF cavity stability and minimizing detuning with data-driven resonance control based on dynamic mode decomposition

Effective resonance control of superconducting radio frequency (SRF) cavities is critical for large machines like LCLS-II, as failure to achieve proper control can result in increased RF power consumption, higher cryogenic heat loads, and increased costs. To address this challenge, we have developed a machine learning (ML) model based on the dynamic mode decomposition method to represent the forced cavity dynamics. Using this model, we designed a model predictive controller (MPC) and demonstrated through simulation that the MPC can effectively stabilize the amplitude and phase of SRF cavities using only a frequency actuator, even in the presence of multiple mechanical modes. The lightweight and explicit ML model makes the controller suitable for direct implementation on field-programmable gate arrays, unlocking the full potential of SRF linacs like LCLS-II, enabling higher beam power and energy, and also serving as an advanced motion controller for various applications, such as photon beamlines and storage rings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Collision integrals within the Chapman–Enskog theory for a generalized Lennard-Jones potential

Here we report the values of the collision integrals, needed for the calculation of the macroscopic transport properties such as viscosity (η) and diffusion coefficient (D) of gases within the Chapman–Enskog kinetic gas theory, for a generalized Lennard-Jones potential (gLJ), a more general potential with an adjustable long range 1/r dependence that can describe a wide range of intermolecular interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Finite-temperature vibrational full configuration interaction

Thermodynamic functions of an ideal molecular gas due to its anharmonic vibrations are evaluated in a wide range of temperature (T) by the vibrational full-configuration-interaction (FCI) method using a quartic force field and a finite number (N) of harmonic-oscillator basis functions along each normal mode. The thermodynamic functions considered are the grand potential (Ω), internal energy (U), and entropy (S). They are compared with those obtained from the Bose–Einstein theory with or without truncation of the harmonic-oscillator basis functions after quantum number N–1. The comparison reveals that the finite-basis-set errors in Ω and U are, respectively, k B Tln(k B T/Nℏω) and k B T per mode in the high-T limit, obscuring anharmonic effects when k B T > ℏω, where ω is the lowest mode frequency. Here, the benchmark data for several low-order perturbation corrections to Ω, U, and S are also obtained as the numerical derivatives of their FCI values with respect to dimensionless perturbation strength, and the domain of T and N in which these data are reliable (for the N → ∞ limits) is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Temporal evolution of the magnetic topology of the NOAA active region 11158

We studied the temporal evolution of the magnetic topology of the active region (AR) 11158 based on the reconstructed three-dimensional magnetic fields in the corona. The non-linear force-free field extrapolation method was applied to the 12 minute cadence data obtained with the Helioseismic and Magnetic Imager on board the Solar Dynamics Observatory during 5 days. By calculating the squashing degree factor Q in the volume, the derived quasi-separatrix layers (QSLs) show that this AR has an overall topology, resulting from a magnetic quadrupole, including a hyperbolic flux tube (HFT) configuration that is relatively stable at the timescale of the flare (∼1-2 hr). A strong QSL, which corresponds to some highly sheared arcades that might be related to the formation of a flux rope, is prominent just before the M6.6 and X2.2 flares, respectively. These facts indicate the close relationship between the strong QSL and the high flare productivity of AR 11158. In addition, with a close inspection of the topology, we found a small-scale HFT that has an inverse tear-drop structure above the aforementioned QSL before the X2.2 flare. It indicates the existence of magnetic flux rope at this place. Even though a global configuration (HFT) is recognized in this AR, it turns out that the large-scale HFT only plays a secondary role during the eruption. In conclusion, we dismiss a trigger based on the breakout model and highlight the central role of the flux rope in the related eruption.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Magnetic field restructuring associated with two successive solar eruptions

We examine two successive flare eruptions (X5.4 and X1.3) on 2012 March 7 in the NOAA active region 11429 and investigate the magnetic field reconfiguration associated with the two eruptions. Using an advanced non-linear force-free field extrapolation method based on the SDO/HMI vector magnetograms, we obtain a stepwise decrease in the magnetic free energy during the eruptions, which is roughly 20%-30% of the energy of the pre-flare phase. We also calculate the magnetic helicity and suggest that the changes of the sign of the helicity injection rate might be associated with the eruptions. Through the investigation of the magnetic field evolution, we find that the appearance of the 'implosion' phenomenon has a strong relationship with the occurrence of the first X-class flare. Meanwhile, the magnetic field changes of the successive eruptions with implosion and without implosion were well observed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Bayesian mixture model approach to quantifying the empirical nuclear saturation point

The equation of state (EOS) in the limit of infinite symmetric nuclear matter exhibits an equilibrium density, $n_0 \approx 0.16 \, \mathrm{fm}^{-3}$, at which the pressure vanishes and the energy per particle attains its minimum, $E_0 \approx -16 \, \mathrm{MeV}$. Although not directly measurable, the nuclear saturation point $(n_0,E_0)$ can be extrapolated by density functional theory (DFT), providing tight constraints for microscopic interactions derived from chiral effective field theory (EFT). However, when considering several DFT predictions for $(n_0,E_0)$ from Skyrme and Relativistic Mean Field (RMF) models together, a discrepancy between these model classes emerges at high confidence levels that each model prediction's uncertainty cannot explain. How can we leverage these DFT constraints to rigorously benchmark nuclear saturation properties of chiral interactions? To address this question, we present a Bayesian mixture model that combines multiple DFT predictions for $(n_0,E_0)$ using an efficient conjugate prior approach. The inferred posterior distribution for the saturation point's mean and covariance matrix follows a Normal-inverse-Wishart class, resulting in posterior predictives in the form of correlated, bivariate $t$-distributions. The DFT uncertainty reports are then used to mix these posteriors using an ordinary Monte Carlo approach. At the 95\% credibility level, we estimate $n_0 \approx 0.157 \pm 0.010 \, \mathrm{fm}^{-3}$ and $E_0 \approx -15.97 \pm 0.40 \, \mathrm{MeV}$ for the marginal (univariate) $t$-distributions. Combined with chiral EFT calculations of the pure neutron matter EOS, we obtain bivariate normal distributions for the nuclear symmetry energy and its slope parameter evaluated at $n_0$: $S_v \approx 32.0 \pm 1.1 \, \mathrm{MeV}$ and $L\approx 52.6\pm 8.1 \, \mathrm{MeV}$ (95\%), respectively. Furthermore, our Bayesian framework is publicly available, so practitioners can readily use and extend our results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

16 O Electroweak Response Functions from First Principles

We present calculations of various electroweak response functions for the 16 O nucleus obtained using coupled-cluster theory in conjunction with the Lorentz integral transform method. We employ nuclear forces derived at next-to-leading order and next-to-next-to-leading order in chiral effective field theory and perform a Bayesian analysis to assess uncertainties. Our results are in good agreement with available electron-scattering data at |𝐪|≈326 MeV/c. Additionally, we provide several predictions for the weak response functions in the quasielastic peak region at |𝐪| =300 and 400 MeV/c, which are critical for long-baseline neutrino experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Excitons and Trions in Bilayer van der Waals Heterostructures

Excitons and trions in bilayer structures based on transition metal dichalcogenides are theoretically studied. Expressions for the effective potential of interparticle interaction in such a system with allowance for a significant dielectric contrast in the heterostructure are obtained. Simple and physically justified variational functions for electron–hole complexes are proposed. A variational calculation of the exciton and trion binding energies as functions of the interlayer distance, taking into account the specific features of the screening of the Coulomb interaction, is performed. The accuracy of the variational approach is confirmed by direct numerical calculation of the exciton binding energy as a function of the interlayer distance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Expression and Association of the Yersinia pestis Translocon Proteins, YopB and YopD, Are Facilitated by Nanolipoprotein Particles

Yersinia pestis enters host cells and evades host defenses, in part, through interactions between Yersinia pestis proteins and host membranes. One such interaction is through the type III secretion system, which uses a highly conserved and ordered complex for Yersinia pestis outer membrane effector protein translocation called the injectisome. The portion of the injectisome that interacts directly with host cell membranes is referred to as the translocon. The translocon is believed to form a pore allowing effector molecules to enter host cells. To facilitate mechanistic studies of the translocon, we have developed a cell-free approach for expressing translocon pore proteins as a complex supported in a bilayer membrane mimetic nano-scaffold known as a nanolipoprotein particle (NLP) Initial results show cell-free expression of Yersinia pestis outer membrane proteins YopB and YopD was enhanced in the presence of liposomes. However, these complexes tended to aggregate and precipitate. With the addition of co-expressed (NLP) forming components, the YopB and/or YopD complex was rendered soluble, increasing the yield of protein for biophysical studies. Biophysical methods such as Atomic Force Microscopy and Fluorescence Correlation Spectroscopy were used to confirm that the soluble YopB/D complex was associated with NLPs. An interaction between the YopB/D complex and NLP was validated by immunoprecipitation. The YopB/D translocon complex embedded in a NLP provides a platform for protein interaction studies between pathogen and host proteins. Ultimately, these studies will help elucidate the poorly understood mechanism which enables this pathogen to inject effector proteins into host cells, thus evading host defenses.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Considering uncertainties expands the lower tail of maize yield projections

Crop yields are sensitive to extreme weather events. Improving the understanding of the mechanisms and the drivers of the projection uncertainties can help to improve decisions. Previous studies have provided important insights, but often sample only a small subset of potentially important uncertainties. Here we expand on a previous statistical modeling approach by refining the analyses of two uncertainty sources. Specifically, we assess the effects of uncertainties surrounding crop-yield model parameters and climate forcings on projected crop yield. We focus on maize yield projections in the eastern U.S.in this century. We quantify how considering more uncertainties expands the lower tail of yield projections. We characterized the relative importance of each uncertainty source and show that the uncertainty surrounding yield model parameters is the main driver of yield projection uncertainty.

59 BASIC BIOLOGICAL SCIENCES↗