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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Is a Homologous Series Member Equal to or Greater than the Sum of its Subunits? A Focus on a Few Fe-based BaNiSn3 subunits: LnFeGe3 (Ln = La, Pr)

The homologous series Lnn+1MnGe3n+1 (Ln = Ce, Pr, M = Fe, Co) has proven to be a fruitful platform for tuning physical properties as a function of subunit stacking. In this study, we investigate the crystal growth, structure, and physical properties of PrFeGe3, aiming to deconstruct Pr4Fe3Ge10 (n = 3) into its subunits, including the BaNiSn3 and CeNiSi2 structure types. The electrical resistivity and magnetic susceptibility of PrFeGe3 were measured. The magnetic properties reveal PrFeGe3 to be antiferromagnetic (5 K) with an effective moment of eff = 4.38 B/F.U., larger than the spin-only moment from Pr3+ (3.58 B). Due to the large magnetic moment observed, the oxidation state of the elements was determined using spectroscopic methods including X-ray absorption spectroscopy and X-ray photoelectron spectroscopy. The neutral oxidation state of iron determined from X-ray photoelectron spectroscopy supports itinerant magnetic behavior of iron. Annealing, in tandem with differential scanning calorimetry, revealed PrFeGe3 to be a precursor for the formation of new homologous series members.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Linear and Nonlinear X-ray Spectra of Chiral Molecules: X-ray Circular Dichroism, Sum- and Difference-Frequency Generation of Fenchone and Cysteine

Recent advancements in X-ray light sources enable element-sensitive nonlinear spectroscopies for probing molecular chirality. We simulate X-ray absorption spectroscopy, X-ray circular dichroism (XCD), and nonlinear optical/X-ray SFG and DFG (OX SFG/DFG) signals for two prototypical chiral molecules, fenchone and cysteine. Furthermore, our multireference simulations reproduce experimental data and reveal how novel X-ray spectroscopies exploit the site- and element-sensitivity of X-rays to uncover molecular asymmetry. The XCD spectra show strong asymmetries at chiral centers, while distant atoms contribute weaker signals. The OX SFG/DFG signals, under fixed resonant optical excitation, strongly depend on the core and valence excitations. This allows us to introduce two-dimensional (2D) chirality-sensitive valence-core spectroscopy, which provides insight into the overlap between valence orbitals and local molecular asymmetry. Finally, our estimates using realistic laser and X-ray pulse parameters demonstrate that such nonlinear experiments are feasible at XFELs, offering a promising tool for investigating chiral molecules.

Circular dichroism spectroscopy↗
DOE OSTI2026

Ab initio calculations of monopole sum rules: From finite nuclei to infinite nuclear matter

We compute moments of the isoscalar monopole response of 𝑁 = 𝑍 closed-shell nuclei based on chiral nucleon-nucleon plus three-nucleon interactions. We employ the random-phase approximation (RPA) and two ab initio many-body approaches, the in-medium similarity renormalization group (IMSRG) and coupled-cluster theory (CC). In the IMSRG framework, the moments are obtained as ground-state expectation values, whereas in the CC approach, they are evaluated through excited-state calculations. We find good agreement between the IMSRG and CC results across all nuclei studied. RPA provides a reasonable approximation to the correlated methods if the interaction is soft. From the calculated moments, we extract average energies of the monopole response, compute finite-nucleus incompressibilities, and estimate the incompressibility of symmetric nuclear matter by a fit to a leptodermous expansion. Our extrapolated values are lower than those obtained in nuclear-matter calculations with the same interactions, but the values are consistent with phenomenological ranges.

Bonaiti, Francesca [Michigan State Univ., East Lan↗
NASA NTRS1966

Numerical integration and Riemann-Stieltjes sums.

Numerical integration based on definition of Riemann integral, describing application to nonlinear integral equations of isotropic scattering of radiation in plane parallel atmosphere

RIEMANN INTEGRAL↗
NASA NTRS1968

Bounds for the Horner sums.

Chebyshev polynomials maximum property, examining effect of roundoff errors in Horner scheme for floating point arithmetic

Reimer, M.↗