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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Two-point sum-rules in three-dimensional Yang-Mills theory

We compute the stress-tensor two-point function in three-dimensional Yang-Mills theory to three-loops in perturbation theory. Using its calculable shape at high momenta, we test the notion that its Borel transform is saturated at low energies by the lowest glueball state(s). This assumption provides relatively stable estimates for the mass of the lightest glueball that we compare with lattice simulations. We also provide estimates for the coupling of the lightest glueball to the stress tensor. Along the way, we comment on the extent that such estimates are non-rigorous. Lastly, we discuss the possibility of applying the sum-rule analysis to two-point functions of higher-spin operators and obtain a crude approximation for the glueball couplings to these operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Reflections on conformal spectra

Here, we use modular invariance and crossing symmetry of conformal field theory to reveal approximate reflection symmetries in the spectral decompositions of the partition function in two dimensions in the limit of large central charge and of the four-point function in any dimension in the limit of large scaling dimensions Δ 0 of external operators. We use these symmetries to motivate universal upper bounds on the spectrum and the operator product expansion coefficients, which we then derive by independent techniques. Some of the bounds for four-point functions are valid for finite Δ 0 as well as for large Δ 0 . We discuss a similar symmetry in a large spacetime dimension limit. Finally, we comment on the analogue of the Cardy formula and sparse light spectrum condition for the four-point function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Theoretical Model Study of Interplay of Coulomb Interaction and Electron-Phonon Interaction in the Thermal Properties of Monolayer Graphene

We propose here a tight-binding (TB) model Hamiltonian for monolayer graphene-on-substrate describing the nearest-neighbor-hopping, on-site Coulomb interaction on the sub-lattices and the electron-phonon interaction under the high-frequency limit of phonon vibration. Applying Lang-Firsov canonical transformation, the electron and phonon systems are decoupled in the atomic Hamiltonian, such that the effective Coulomb interaction and effective nearest-neighbor-hopping integral respectively appear as U-tilde =U−2t{sub 1}λ and t-tilde {sub 1}=t{sub 1}e{sup ((−t{sub 1}λ)/(ω{sub 0}))}, where U, t{sub 1}, λ and ω{sub 0} are respectively Coulomb energy, nearest-neighbor-hopping integral, electron-phonon (e-ph) coupling and phonon frequency. The effective Coulomb interaction in the Hamiltonian is considered within mean-field approximation. The Hamiltonian is solved by Zubarev’s Green’s function technique. The temperature-dependent electronic entropy and specific heat are calculated from the free energy of graphene system and are computed numerically. The temperature-dependent electronic specific heat exhibits a charge gap peak at room temperature arising due to the effect of Coulomb interaction and electron-phonon interaction. The evolution of these peaks in specific heat is investigated by varying the model parameters of the system.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Nonlinear dynamics from linear quantum evolutions

Linear dynamics restricted to invariant submanifolds generally gives rise to nonlinear dynamics. Submanifolds in the quantum framework may emerge for several reasons: one could be interested in specific properties possessed by a given family of states, either as a consequence of experimental constraints or inside an approximation scheme. In this work we investigate such issues in connection with a one parameter group ϕ{sub t} of transformations on a Hilbert space, H, defining the unitary evolutions of a chosen quantum system. Two procedures will be presented: the first one consists in the restriction of the vector field associated with the Schrödinger equation to a submanifold invariant under the flow ϕ{sub t}. The second one makes use of the Lagrangian formalism and can be extended also to non-invariant submanifolds, even if in such a case the resulting dynamics is only an approximation of the flow ϕ{sub t}. Such a result, therefore, should be conceived as a generalization of the variational method already employed for stationary problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A model and variance reduction method for computing statistical outputs of stochastic elliptic partial differential equations

We present a model and variance reduction method for the fast and reliable computation of statistical outputs of stochastic elliptic partial differential equations. Our method consists of three main ingredients: (1) the hybridizable discontinuous Galerkin (HDG) discretization of elliptic partial differential equations (PDEs), which allows us to obtain high-order accurate solutions of the governing PDE; (2) the reduced basis method for a new HDG discretization of the underlying PDE to enable real-time solution of the parameterized PDE in the presence of stochastic parameters; and (3) a multilevel variance reduction method that exploits the statistical correlation among the different reduced basis approximations and the high-fidelity HDG discretization to accelerate the convergence of the Monte Carlo simulations. The multilevel variance reduction method provides efficient computation of the statistical outputs by shifting most of the computational burden from the high-fidelity HDG approximation to the reduced basis approximations. Furthermore, we develop a posteriori error estimates for our approximations of the statistical outputs. Based on these error estimates, we propose an algorithm for optimally choosing both the dimensions of the reduced basis approximations and the sizes of Monte Carlo samples to achieve a given error tolerance. We provide numerical examples to demonstrate the performance of the proposed method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Parameterization of the Stoner-Wohlfarth model of magnetic hysteresis

The Stoner-Wohlfarth (SW) is the most used model of magnetic hysteresis, but its computation is time-consuming. We approximate piecewise this model by easy-to-compute analytic functions. Overall, our parametrization is suitable for fast quantitative evaluations and fitting experimental data, which we exemplify. Applicability of this parametrization is as broad as that of the SW model, which can be extended to include more parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support

Platinum nanoparticles (Pt-NPs) supported on titania surfaces are costly but indispensable heterogeneous catalysts because of their highly effective and selective catalytic properties. Therefore, it is vital to understand their physicochemical processes during catalysis to optimize their use and to further develop better catalysts. However, simulating these dynamic processes is challenging due to the need for a reliable quantum chemical method to describe chemical bond breaking and bond formation during the processes but, at the same time, fast enough to sample a large number of configurations required to compute the corresponding free energy surfaces. Density functional theory (DFT) is often used to explore Pt-NPs; nonetheless, it is usually limited to some minimum-energy reaction pathways on static potential energy surfaces because of its high computational cost. In this work, we report a combination of the density functional tight binding (DFTB) method as a fast but reliable approximation to DFT, the steered molecular dynamics (SMD) technique, and the Jarzynski equality to construct free energy surfaces of the temperature-dependent diffusion and growth of platinum particles on a titania surface. In particular, we present the parametrization for Pt-X (X = Pt, Ti, or O) interactions in the framework of the second-order DFTB method, using a previous parametrization for titania as a basis. The optimized parameter set was used to simulate the surface diffusion of a single platinum atom (Pt 1 ) and the growth of Pt 6 from Pt 5 and Pt 1 on the rutile (110) surface at three different temperatures (T = 400, 600, 800 K). The free energy profile was constructed by using over a hundred SMD trajectories for each process. We found that increasing the temperature has a minimal effect on the formation free energy; nevertheless, it significantly reduces the free energy barrier of Pt atom migration on the TiO 2 surface and the transition state (TS) of its deposition. In a concluding remark, the methodology opens the pathway to quantum chemical free energy simulations of Pt-NPs’ temperature-dependent growth and other transformation processes on the titania support.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Uncloaking the thermodynamics of the studtite to metastudtite shear-induced transformation

The interplay between thermodynamics and mechanical properties in the transformation of studtite, (UO 2 )(O 2 )(H 2 O) 2 ·2H 2 O, into metastudtite, (UO 2 )(O 2 )(H 2 O) 2 , two important corrosion phases observed on the surface of uranium dioxide exposed to water, is revealed using density functional perturbation theory. Phonon calculations within the quasi-harmonic approximation predict that the standard entropy change for the (UO 2 )(O 2 )(H 2 O) 2 ·2H 2 O → (UO 2 )(O 2 )(H 2 O) 2 + 2H 2 O reaction is ΔS 0 = +80 J·mol –1 ·K –1 for the production of water in the liquid state and +389 J·mol–1·K–1 for water vapor. Similar to bulk H 2 O(l), the bulk modulus of (UO 2 )(O 2 )(H 2 O) 2 ·2H 2 O increases with temperature, contrasting with (UO 2 )(O 2 )(H 2 O) 2 which features the typical Anderson–Gruneisen temperature dependence of oxide solids. Upon removal of interstitial H 2 O in studtite, the most important changes in the shear modulus, the parameter limiting the mechanical stability, arise in the planes normal to chain propagation directions. Lastly, the present findings have important implications for the dehydration of other hygroscopic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Stabilizing lattice oxygen redox in layered sodium transition metal oxide through spin singlet state

Abstract Reversible lattice oxygen redox reactions offer the potential to enhance energy density and lower battery cathode costs. However, their widespread adoption faces obstacles like substantial voltage hysteresis and poor stability. The current research addresses these challenges by achieving a non-hysteresis, long-term stable oxygen redox reaction in the P3-type Na 2/3 Cu 1/3 Mn 2/3 O 2 . Here we show this is accomplished by forming spin singlet states during charge and discharge. Detailed analysis, including in-situ X-ray diffraction, shows highly reversible structural changes during cycling. In addition, local CuO 6 Jahn-Teller distortions persist throughout, with dynamic Cu-O bond length variations. In-situ hard X-ray absorption and ex-situ soft X-ray absorption study, along with density function theory calculations, reveal two distinct charge compensation mechanisms at approximately 3.66 V and 3.99 V plateaus. Notably, we observe a Zhang-Rice-like singlet state during 3.99 V charging, offering an alternative charge compensation mechanism to stabilize the active oxygen redox reaction.

25 ENERGY STORAGE↗
DOE OSTI2024

Structural diversity and clustering of bacterial flagellar outer domains

Supercoiled flagellar filaments function as mechanical propellers within the bacterial flagellum complex, playing a crucial role in motility. Flagellin, the building block of the filament, features a conserved inner D0/D1 core domain across different bacterial species. In contrast, approximately half of the flagellins possess additional, highly divergent outer domain(s), suggesting varied functional potential. In this study, we report atomic structures of flagellar filaments from three distinct bacterial species: Cupriavidus gilardii , Stenotrophomonas maltophilia , and Geovibrio thiophilus . Our findings reveal that the flagella from the facultative anaerobic G. thiophilus possesses a significantly more negatively charged surface, potentially enabling adhesion to positively charged minerals. Furthermore, we analyze all AlphaFold predicted structures for annotated bacterial flagellins, categorizing the flagellin outer domains into 682 structural clusters. This classification provides insights into the prevalence and experimental verification of these outer domains. Remarkably, two of the flagellar structures reported herein belong to a distinct cluster, indicating additional opportunities on the study of the functional diversity of flagellar outer domains. Our findings underscore the complexity of bacterial flagellins and open up possibilities for future studies into their varied roles beyond motility.

Science & Technology - Other Topics↗
DOE OSTI2015

QTAIM studies of [Li(DMSO){sub n}]{sup +} and [Al(DMSO){sub n}]{sup 3+}

Geometry optimization of [Li(DMSO){sub n}]{sup +} and [Al(DMSO){sub n}]{sup 3+} complexes with n = 1 - 6 in DMSO (dimethyl sulfoxide, (CH{sub 3}){sub 2}SO) solutions is performed using DFT treatment with B3LYP hybrid functional and cc-pVDZ basis sets. Solvent effects are approximated within Integral Equation Formalism Polarisable Continuum Model. Electron structure of individual model systems is investigated in terms of Quantum Theory of Atoms-in-Molecule topological analysis of electron density. Metal-DMSO bonding through oxygen atom is preferred. The most probable coordination numbers n = 4 for Li{sup +} and n = 6 for Al{sup 3+} complexes with DMSO are concluded.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Hydrogen molecule on lithium adsorbed graphene: A DFT study

Electronic structure calculations for the adsorption of molecular hydrogen on lithium (Li) decorated and pristine graphene have been studied systematically using SIESTA code [1] within the framework of the first-principle DFT under the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA)[2], including spin polarization. The energy of adsorption of hydrogen molecule on graphene is always enhanced by the presence of co-adsorbed lithium. The most efficient adsorption configuration is when H{sub 2} is lying parallel to lithium adsorbed graphene which is in contrast to its adsorption on pristine graphene (PG) where it prefers perpendicular orientation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Effect of doping on electronic properties of HgSe

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% of electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Suppression of phase mixing in drift-kinetic plasma turbulence

Transfer of free energy from large to small velocity-space scales by phase mixing leads to Landau damping in a linear plasma. In a turbulent drift-kinetic plasma, this transfer is statistically nearly canceled by an inverse transfer from small to large velocity-space scales due to “anti-phase-mixing” modes excited by a stochastic form of plasma echo. Fluid moments (density, velocity, and temperature) are thus approximately energetically isolated from the higher moments of the distribution function, so phase mixing is ineffective as a dissipation mechanism when the plasma collisionality is small.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Blind test of density-functional-based methods on intermolecular interaction energies

In the past decade, a number of approaches have been developed to fix the failure of (semi)local density-functional theory (DFT) in describing intermolecular interactions. In this work, the performance of several such approaches with respect to highly accurate benchmarks is compared on a set of separation-dependent interaction energies for ten dimers. Since the benchmarks were unknown before the DFT-based results were collected, this comparison constitutes a blind test of these methods.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ferroelectric barium titanate derivatives containing Mo and Mg for transparent photovoltaic applications

Using first-principles methods, we investigate the electronic properties of the [Ba(Mo 1/2 ,Mg 1/2 )O 3 ] x -[BaTiO 3 ] 1-x solid solution derived from barium titanate as a potential candidate to be used in photovoltaic devices. Focusing on the bandgap and its origin, we study the effect of different possible Mo and Mg contents, arrangements, and phases of [Ba(Mo 1/2 ,Mg 1/2 )O 3 ]x-[BaTiO 3 ] 1-x . We find that [Ba(Mo 1/2 ,Mg 1/2 )O 3 ] 0.25 -[BaTiO 3 ] 0.75 is a viable candidate for use in transparent photovoltaics due to its energy bandgap of 2.6 eV in the rhombohedral phase. In all cases, [Ba(Mo 1/2 ,Mg 1/2 )O 3 ]x-[BaTiO 3 ] 1-x materials exhibit spontaneous polarization that allows the exploitation of the bulk photovoltaic effect and in principle may allow high power conversion efficiency exceeding the Shockley-Queisser limit for these materials.

14 SOLAR ENERGY↗
DOE OSTI2020

ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

On the propagation of electrodynamic waves along a wire by A. Sommerfeld

This is a translation of a classic paper of Arnold Sommerfeld published in 1899. It reflected the first rigorous theory of waves traveling on a resistive wire of finite radius. General solutions inside and outside the wire are written in terms of Bessel functions, and the boundary condition at the surface is well approximated by a transcendental equation. A detailed analysis of the equation demonstrates that surface waves are supported, which decay exponentially with the radial distance from the wire. The propagation velocity, less than c, and the longitudinal damping rate are related to the material properties of the wire. An historical overview of related work, on surface waves and open waveguides, is given by the translator.

97 MATHEMATICS AND COMPUTING↗