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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A Comparison of Exact and Model Exchange–Correlation Potentials for Molecules

Accurate exchange–correlation (XC) potentials for three-dimensional systems–via solution of the inverse density functional theory (DFT) problem–are now available to test the quality of DFT approximations. Herein, the exact XC potential for seven molecules–dihydrogen at four different bond-lengths, lithium hydride, water, and ortho-benzyne–are computed from full configuration interaction reference densities. These are compared to model XC potentials from nonlocal (B3LYP, HSE06, SCAN0, and M08-HX) and semilocal/local (SCAN, PBE, and PW92) XC functionals. Whereas for most systems, relative errors in the ground-state densities are O(10 –3 –10 –2 ) , the model XC potentials have much higher errors of O(10 –1 –10 0 ) . Among the model XC functionals, SCAN0 offers the best agreement with the exact XC potential, underlining the significance of satisfying exact conditions as well as including nonlocal effects in XC functionals. This work indicates that tests against the exact XC potential will provide a promising new direction for building more accurate XC functionals for DFT.

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

Entropy Stabilization Effects and Ion Migration in 3D “Hollow” Halide Perovskites

A recently discovered new family of 3D halide perovskites with the general formula (A) 1–x (en) x (Pb) 1–0.7x (X) 3–0.4x (A = MA, FA; X = Br, I; MA = methylammonium, FA = formamidinium, en = ethylenediammonium) is referred to as “hollow” perovskites owing to extensive Pb and X vacancies created on incorporation of en cations in the 3D network. The “hollow” motif allows fine tuning of optical, electronic, and transport properties and bestowing good environmental stability proportional to en loading. To shed light on the origin of the apparent stability of these materials, we performed detailed thermochemical studies, using room temperature solution calorimetry combined with density functional theory simulations on three different families of “hollow” perovskites namely en/FAPbI 3 , en/MAPbI 3 , and en/FAPbBr 3 . We found that the bromide perovskites are more energetically stable compared to iodide perovskites in the FA-based hollow compounds, as shown by the measured enthalpies of formation and the calculated formation energies. The least stable FAPbI 3 gains stability on incorporation of the en cation, whereas FAPbBr 3 becomes less stable with en loading. This behavior is attributed to the difference in the 3D cage size in the bromide and iodide perovskites. Configurational entropy, which arises from randomly distributed cation and anion vacancies, plays a significant role in stabilizing these “hollow” perovskite structures despite small differences in their formation enthalpies. With the increased vacancy defect population, we have also examined halide ion migration in the FA-based “hollow” perovskites and found that the migration energy barriers become smaller with the increasing en content.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A tetrahedral neptunium(V) complex

Neptunium is an actinide element sourced from anthropogenic production, and, unlike naturally abundant uranium, its coordination chemistry is not well developed in all accessible oxidation states. High-valent neptunium generally requires stabilization from at least one metal–ligand multiple bond, and departing from this structural motif poses a considerable challenge. Here we report a tetrahedral molecular neptunium(V) complex ([Np 5+ (NPC) 4 ][B(ArF 5 ) 4 ], 1-Np) (NPC = [NP t Bu(pyrr) 2 ] − ; t Bu = C(CH 3 ) 3 ; pyrr = pyrrolidinyl (N(C 2 H 4 ) 2 ); B(ArF 5 ) 4 = tetrakis(2,3,4,5,6-pentafluourophenyl)borate). Single-crystal X-ray diffraction, solution-state spectroscopy and density functional theory studies of 1-Np and the product of its proton-coupled electron transfer (PCET) reaction, 2-Np, demonstrate the unique bonding that stabilizes this reactive ion and establishes the thermochemical and kinetic parameters of PCET in a condensed-phase transuranic complex. The isolation of this four-coordinate, neptunium(V) complex reveals a fundamental reaction pathway in transuranic chemistry.

coordination chemistry↗
DOE OSTI2020

Modeling of surface mechanical behaviors of soft elastic solids: theory and examples

Surfaces of soft solids can have significant surface stress, extensional modulus and bending stiffness. Previous theoretical studies have usually examined cases in which both the surface stress and bending stiffness are constant, assuming small deformation. In this work we consider a general formulation in which the surface can support large deformation and carry both surface stresses and surface bending moments. We show that the large deformation theory can be reduced to the classical linear theory (Shuttleworth equation). We obtain exact solutions for problems of an inflated cylindrical shell and bending of a plate with a finite thickness. Our analysis illustrates the different manners in which surface stiffening and surface bending stabilize these structures. We discuss how the complex surface constitutive behaviors affect the stress field of the bulk. Our calculation provides insights into effects of strain-dependent surface stress and surface bending in the large deformation regime, and can be used as a model to implement surface finite elements to study large deformation of complex structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tomography of pions and kaons in the QCD vacuum: Transverse momentum dependent parton distribution functions

We evaluate the pion and kaon transverse momentum dependent parton distribution functions in the instanton liquid model, a model of the QCD vacuum at low resolution. The relevant transverse momentum distributions (TMDs) are factored into a constituent quark distribution times a rapidity dependent soft factor from staple-shaped Wilson lines, for fixed parton longitudinal momentum and transverse separation. The results are evolved to higher rapidities using the Collins-Soper kernel and higher resolution using renormalization group evolution. The comparison to existing extractions of pion TMDs from Drell-Yan data is briefly discussed.

classical solutions in field theory↗
DOE OSTI2025

Zero curvature is a necessary and sufficient condition for a spin-orbital decomposition

There has been an extended debate regarding the existence of a spin-orbital decomposition of the angular momentum of photons and other massless particles. It was recently shown that there are both geometric and topological obstructions preventing any such decomposition. Here we show that any geometric connection on a particle’s state space induces a splitting of the angular momentum into two operators. These operators are well-defined angular momentum operators if and only if the connection has zero curvature. Massive particles have two canonical curved connections corresponding to boosts and rotations, respectively. Furthermore, these can be uniquely combined to produce a flat connection, and this gives a novel derivation of the Newton-Wigner position operator and the corresponding spin and orbital angular momenta for relativistic massive particles. When the mass is taken to zero, transverse boosts and rotations degenerate, leaving only a single connection for massless particles. This connection produces a commonly proposed splitting of the massless angular momentum into two operators. However, the connection is not flat, explaining why these operators do not satisfy the angular momentum commutation relations and are thus not true spin and orbital angular momentum operators.

Angular momentum↗
DOE OSTI2022

Fate of multiparticle resonances: From Q-balls to 3 He droplets

We study a system of N nonrelativistic particles which form a near-threshold resonance. Assuming no subset of these particles can form a bound state, the resonance can only decay through an “explosion” into N particles. We find that the decay width of the resonance scales as E Δ –5/2 in the limit when the energy E of the resonance goes to zero, where Δ is the ground-state energy of a system of N particles in a spherical harmonic trap with unit frequency. Here, the formula remains valid when some pairs of final particles have zero-energy s-wave resonance, but the Efimov effect is not present. In the limit of large N, we show that the final particles follow a Maxwell-Boltzmann distribution if they are bosons and a semicirclelike law if they are fermions. We expect our general result to be applicable to various systems that exist in nature. In particular, we argue that metastable 3 He droplets exist with the lifetime varying over many orders of magnitude ranging from a fraction of a nanosecond to values greatly exceeding the age of the Universe.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Generalizing Similarity Laws for Radio-Frequency Discharge Plasmas across Nonlinear Transition Regimes

We generalize similarity theory based on the scaling and solution invariance of the Boltzmann equation, coupled with the Poisson equation, and demonstrate similarity laws for radio-frequency (rf) discharge plasmas across three nonlinear transitional regimes, namely, the alpha-gamma mode transition, the stochastic-Ohmic-heating mode transition, and the bounce-resonance-heating mode transition. Fundamental plasma parameters, e.g., the electron power absorption, under similar discharge conditions are examined via fully kinetic particle-in-cell simulations, and electron-kinetic invariance is exemplified in similar rf discharge plasmas. The results unambiguously confirm the applicability of similarity laws for rf plasmas in extended operating regimes, and strengthen the foundations and framework of similarity physics with universality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Current-induced dynamics and tunable spectra of a magnetic chiral bobber

Chiral bobber (ChB) is an exotic three-dimensional topological texture in chiral magnets. It is composed of a Bloch-point singularity and a skyrmion tube; the incommensurate characteristic length scales of these two components would thus lead to novel dynamics of a ChB. In this work, we report the current-induced motion and the accompanying Hall effect of a ChB. Surprisingly, we find that the Hall angle of a ChB can be tuned in a wide range from -90 ° to positive angles. A further study of spin-wave excitations identified high-frequency resonant modes, which are related to the velocity of ChB and lattice constants. The excited frequency can be two orders of magnitude higher than that of skyrmions. The broad ranges of Hall angles and frequency spectra could boost the development of spintronic devices using topological textures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Correlating confinement to topological fluctuations near the crossover transition in QCD

We show the existence of strong (anti)correlations between the topological hot spots and the local values of the trace of the Polyakov loop in 2 + 1 flavor QCD with physical quark mass, in the vicinity of the crossover transition corresponding to the simultaneous restoration of chiral symmetry and deconfinement. Using sophisticated lattice techniques, we have carefully identified the topological hot spots using quark zero modes and measured the short-distance fluctuations of the Polyakov loop about them, showing how the latter is repelled quite strongly around the peak of the zero modes. Though we could explain some aspects of these correlations within the instanton-dyon picture, our work sets the stage for a larger goal towards a systematic study of the role of different topological species that interact with the Polyakov loop, establishing the strong connection between topology and confinement.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗