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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Finite-field Calculations of Molecular Polarizabilities Using Field-Induced Polarization Functions: Second- and Third-order Perturbation Correlation Corrections to the Coupled Hartree-Fock Polarizability of H2O

Ordinary Rayleigh-Schroudinger perturbation theory with Moller-Plesset (RSMP) partitioning is used to calculate second- and third-order correlation corrections to the CHF polarizability and dipole moment of the water molecule by a finite-field procedure. Pade approximants are found to be useful in accelerating the convergence of the property perturbation expansions. Field-induced polarization functions suitable for polarizability calculations are determined. The average polarizability calculated, neglecting vibrational averaging, with Dunning's (9s5p/4s-4s2p/2s) contracted GTO basis set augmented by field-induced lslp2d/lp polarization functions is within 3 per cent of the experimental result. Correlation corrections to the dipole moment and polarizability of the water molecule calculated by the finite-field RSMP and single + double excitation CI(SDCI) methods for the same basis set are found to be in close agreement. The RSMP approach has the advantages of being size-consistent and of being capable of greater efficiency than the SCDI method. Comparative calculations carried out using Epstein-Nesbet partitioning show that through third order RSEN correlation perturbation expansions for the dipole moment and polarizability are less rapidly convergent than RSMP expansions. However, reasonable accord with RSMP results can be achieved by using Pade approximants to accelerate the convergence of RSEN energy perturbation expansions. The convergence of RSMP property correlation expansions based on the zeroth-order uncoupled-Hartree-Fock (UCHF) and coupled-Hartree-Fock (CHF) approximations are compared through third order. Whereas the CHF + RSMP expansions are for practical purposes fully converged, the UCHF + RSMP expansions are not adequately converged.

Langhoff, S. R.↗
NASA NTRS1974

The polarizability of diatomic helium

The calculation of the electric dipole polarizability tensor of the He 2 dimer is described, and the results are used in the computation of several dielectric and optical properties of helium gas, at both high (322 K) and low (4 K) temperatures. The properties considered are the second dielectric virial coefficient, the second Kerr virial coefficient, and the depolarization ratio of the integrated intensities for the Raman scattering experiments. The thesis consists of five parts: the polarizability and various properties are defined; the calculation of the polarizability in the long-range region in terms of a quantum mechanical multipole expansion is described; the calculation of the He2 polarizability in the overlap region via coupled Hartree-Fock perturbation theory is described; the calculation of the quantum pair distribution function for both the He-3 and He-4 isotopes at 4 K is discussed; and the calculated values of the properties of helium gas are given.

Fortune, P. J.↗
NASA NTRS1993

Beyond Clausius-Mossotti - Wave propagation on a polarizable point lattice and the discrete dipole approximation

We derive the dispersion relation for electromagnetic waves propagating on a lattice of polarizable points. From this dispersion relation we obtain a prescription for choosing dipole polarizabilities so that an infinite lattice with finite lattice spacing will mimic a continuum with dielectric constant. The discrete dipole approximation is used to calculate scattering and absorption by a finite target by replacing the target with an array of point dipoles. We compare different prescriptions for determining the dipole polarizabilities. We show that the most accurate results are obtained when the lattice dispersion relation is used to set the polarizabilities.

Draine, B. T.↗
DOE OSTI2025

Assessing the Effect of Explicit Polarizability on Models of Carbon Dioxide Solvation in Ionic Liquids

Ionic liquids are an important possible carbon capture material because of their anomalously high sorption selectivity for carbon dioxide over other gases common in air. Many research groups have investigated the molecular origins of this property and provided important insights, including using 1D and 2D-IR spectroscopy. Molecular dynamics simulations have been indispensable to the interpretation of these experiments. In prior molecular dynamics simulation work, charge-scaled force fields have typically been used to provide a mean-field treatment of effects vital to ionic liquid systems such as charge transfer and polarization. Here, we compare models of carbon dioxide solvated in ionic liquids with explicit polarization to models of the same with implicit polarizability through charge-scaling. We calculate structural, dynamical, and spectroscopic properties, and make comparisons to the same items measured in experiment. In this study, we focus on two ionic liquids: 1-butyl-3- methylimidazolium (BMIM + ) paired with bis(trifluoromethane sulfonyl imide) (Tf 2 N − ) and 1-butyl-3-methylimidazolium (BMIM+) paired with hexafluorophosphate (PF 6 − ). We find that many structural, dynamical, and spectroscopic properties are changed when polarization is modeled explicitly. We also find that explicit polarizability softens local ion cages around the carbon dioxide and that the long-time diffusion of the carbon dioxide is gated by the reorganization of the ionic liquid molecules. Comparisons to experiment show modest improvement of many observables compared with experiment for the explicitly polarizable model over the charge-scaled model. Overall, our results show that charge-scaled force fields are likely sufficient to compute spectroscopic properties of carbon dioxide in ionic liquids and suggest some interpretive rules for understanding their structural and dynamical properties. Those using charge-scaled force fields should generally assume that the ion cages around solutes such as carbon dioxide are too stiff and cation-rich in their models and adjust their interpretations and predictions accordingly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Enhanced active-sterile neutrino polarizability at the intensity frontier

Electromagnetic probes of neutrinos can provide insights into physics beyond the Standard Model. Among the possible electromagnetic interactions of neutrinos is neutrino polarizability, a dimension-7 effective operator that couples two neutrinos to two photons. In this manuscript, we study a realization of the neutrino polarizability operator in which one of the active neutrinos is replaced by a sterile neutrino. We derive new constraints on this active-sterile neutrino polarizability from its contribution to neutrino-nucleus scattering with a single photon in the final state at neutrino experiments. We show that a realization of this operator via a light mediator can explain the MiniBooNE low-energy excess while remaining consistent with other experimental constraints. Finally, we comment on additional model realizations of this higher-dimensional operator.

Neutrinos↗
NASA NTRS1979

Polarizabilities of highly ionized atoms

An extrapolation method based on a screening approximation, applied to available initial values of polarizability for low stages of ionization, is used to obtain dipole and quadrupole polarizabilities for more highly ionized members of many isoelectronic sequences. It is suggested that the derived screening constants x sub L and limiting ratios F sub L may have significant physical meaning, especially the latter which may have an interpretation in terms of hydrogenic polarizabilities.

Kastner, S. O.↗
NASA NTRS1989

The polarizabilities of neon

The static dipole polarizability, second hyperpolarizability, quadrupole polarizability and dipole-dipole-quadrupole hyperpolarizability for the Ne atom are computed, using large Gaussian basis sets and coupled cluster wavefunctions. Correlation effects are substantial, ranging from 15 percent for the dipole polarizability to 40 percent for the second hyperpolarizability. It is confirmed by explicit calculation earlier hypotheses that g-type and higher angular momentum functions and core correlation effects make almost no contribution to these properties in Ne. Triple excitations, on the other hand, are very important, accounting for as much as 25 percent of the correlation contribution to the second hyperpolarizability. The best estimate of the second hyperpolarizability is 119 + or - 4 au, in good agreement with the recent calculations of Maroulis and Thakkar (1989) and the latest experimental result of Shelton (1989).

Taylor, Peter R.↗
NASA NTRS1989

The determination of accurate dipole polarizabilities alpha and gamma for the noble gases

The static dipole polarizabilities alpha and gamma for the noble gases helium through xenon were determined using large flexible one-particle basis sets in conjunction with high-level treatments of electron correlation. The electron correlation methods include single and double excitation coupled-cluster theory (CCSD), an extension of CCSD that includes a perturbational estimate of connected triple excitations, CCSD(T), and second order perturbation theory (MP2). The computed alpha and gamma values are estimated to be accurate to within a few percent. Agreement with experimental data for the static hyperpolarizability gamma is good for neon and xenon, but for argon and krypton the differences are larger than the combined theoretical and experimental uncertainties. Based on our calculations, we suggest that the experimental value of gamma for argon is too low; adjusting this value would bring the experimental value of gamma for krypton into better agreement with our computed result. The MP2 values for the polarizabilities of neon, argon, krypton and zenon are in reasonabe agreement with the CCSD and CCSD(T) values, suggesting that this less expensive method may be useful in studies of polarizabilities for larger systems.

Rice, Julia E.↗
NASA NTRS1998

Molecular Static Third-Order Polarizabilities of Carbon-Cage Fullerene and Their Correlation with Three Geometric Properties: Symmetry, Aromaticity, and Size

The static third-order polarizabilities (gamma) of C60, C70, five isomers of C78 and two isomers of C84 were analyzed in terms of three properties, from a geometric point of view: symmetry, aromaticity and size. The polarizability values were based on the finite field approximation using a semiempirical Hamiltonian (AM1) and applied to molecular structures obtained from density functional theory calculations. Symmetry was characterized by the molecular group order. The selection of 6-member rings as aromatic was determined from an analysis of bond lengths. Maximum interatomic distance and surface area were the parameters considered with respect to size. Based on triple linear regression analysis, it was found that the static linear polarizability (alpha) and gamma in these molecules respond differently to geometrical properties: alpha depends almost exclusively on surface area while gamma is affected by a combination of number of aromatic rings, length and group order, in decreasing importance. In the case of alpha, valence electron contributions provide the same information as all-electron estimates. For gamma, the best correlation coefficients are obtained when all-electron estimates are used and when the dependent parameter is ln(gamma) instead of gamma.

Moore, C. E.↗
DOE OSTI2024

Modeling Europium (II/III) ion solvation in the LiCl-KCl eutectic mixture with polarizable force fields

Here, the solvation processes of Europium (II/III) ions within the molten salt eutectic mixture, 3LiCl-2KCl, are investigated over temperatures ranging from 673 K to 1173 K. New polarizable ion force fields are proposed to model Europium ions in a molten salt eutectic mixture with a goal of accurately capturing the underlying physics in the solutions. In contrast to rigid-ion models, the polarizable Drude model with an adjusted WBK (Wang-Buckingham) force field significantly improves predictions for diffusion coefficients, the average diffusion activation energy, and changes in excess ion chemical potential and partial molar entropy, producing good agreement with experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Searching for neutrino polarizability at DUNE

We perform an initial study of DUNE’s sensitivity to enhanced neutrino polarizability within models of light scalar mediators. We identify two possible signatures of polarizability due to neutrino scattering on electrons and due to coherent scattering on argon nuclei. These result in either one or two separated electromagnetic showers, respectively, with no associated hadronic activity. For each signature we compute the signal rates and the relevant backgrounds, obtaining the projected reach of the DUNE near detector. We then compare this with the current astrophysical and terrestrial bounds on light scalar models coupling to neutrinos and/or photons.

Carey, Sam [Wayne State U.] (ORCID:000900029607531↗
DOE OSTI2026

Development of an Amine Oxide Polyzwitterion Brush Martini Model with Polarizable Water and Ions

Abstract In order to accurately simulate the fouling process of proteins onto polyzwitterion brushes, models that accurately capture the hydration properties and chain conformations of such brushes must first be established. We developed a Martini coarse-grained (CG) model for amine oxide polyzwitterion (PNOMA) brushes, a promising class of antifouling materials, in polarizable water and ions by fitting to all-atom bond and angle distributions, monomer hydration free energy, monomer–monomer distance potential of mean force (PMF), and monomer–salt radial distribution functions (RDFs). Martini 2.2P was selected for compatibility with the established polarizable water and ion models. For comparison with PNOMA, we also constructed models for conventional sulfobetaine (PSBMA) and phosphorylcholine (PMPC) polyzwitterions and the polycation PMETAC using established nonbonded bead types from the literature and refitting bond and angle potentials. We simulated each polymer brush chemistry for varying grafting density and chain length, validating brush height scaling relations against experimental data. The CG models captured the relative hydration strengths among different polyzwitterion chemistries, and brush heights extrapolated to higher molecular weights are in agreement with experimental ellipsometry data. We find that chain swelling of the superhydrophilic PNOMA brushes lies between that of the traditional polyzwitterions PSBMA/PMPC and the polycation PMETAC. For PNOMA brushes in NaCl solution, simulated brush height decreases with salt concentration due to the selectively strong interactions between amine oxide and sodium ions.

Walker, Christopher C. [Oak Ridge National Laborat↗
DOE OSTI2024

Reverse Polarizability of Rare Earth Ions (La 3+ , Gd 3+ , Lu 3+ , Y 3+ ) in Tellurite Glasses and Glass Ceramics for Optical Limiting

All-optical modulation using inherent third-order optical nonlinearity of a medium has garnered considerable interest in photonics and optoelectronics. Herein, nonlinear optical (NLO) properties of tellurite glasses and glass ceramics (GCs) containing four different rare earths (RE = La, Gd, Lu, and Y) have been deliberated in near-infrared regions under an ultrafast regime. The La-based glass exhibits ~10 times higher nonlinear refraction (n 2 ) and absorption (α 2 ) than reported NLO materials. The NLO susceptibility [χ (3) ] trend in the studied glasses is La > Gd > Lu > Y, matching with RE 3+ polarizability. Furthermore, Ln 2 Te 6 O 15 nanocrystallite-embedded transparent GCs exhibit a larger NLO coefficient due to the enhanced local field from oxygen vacancies in crystallites. Interestingly, the trend of χ (3) in GCs follows the sequence of Y > Lu > Gd > La, precisely opposite to the glasses. This observation challenges the general polarizability approach of RE 3+ ions, emphasizing that quadratic hyperpolarizability of RE 3+ is pivotal for NLO properties of GCs. Among the studied matrices, Y-containing GCs showed the lowest optical limiting (OL) threshold (5.4 mJ/cm 2 at 800 nm), much lower than those of the reported NLO materials, suggesting its potential as a femtosecond NIR-laser safety material. A combination of large α 2 and n 2 from the studied matrices indicates their advantage for harmonic generation, potentially aiding in the design of ultrafast signal processing devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Decoherence and Brownian motion of a polarizable particle near a medium

Optically levitated nanoparticles are ideal experimental testbeds for investigating macroscopic superpositions and microscopic thermodynamics. Integrating such levitated nanoparticles with photonic structures can enable strong coupling between their center-of-mass motion and guided photonic modes, facilitating enhanced control and probing of their motion. When coupling a particle to a photonic structure, such as a waveguide, the effects of fluctuations become prominent at nanoscales. In this work, we analyze the classical and quantized center-of-mass motion of a polarizable particle interacting with the fluctuations of the electromagnetic field in the presence of a medium. We derive a position localization master equation for the particle's quantized center of mass, and examine its classical center-of-mass momentum diffusion, elucidating correspondences between classical and quantum Brownian motion of polarizable particles near media. We study the decoherence rate of the particle in the presence of a planar surface as a function of temperature and distance from the surface, comparing it to common sources of decoherence. Our results are pertinent to experiments aimed at preparing levitated nanospheres in macroscopic quantum states and investigating their Brownian dynamics.

Brownian motion↗
NASA NTRS1972

Effect of core polarizability on photoionization cross-section calculations.

Demonstration of the importance of core polarizability in a case where cancellation is only moderate, with suggestion of an improvement to the scaled Thomas-Fermi (STF) wave functions of Stewart and Rotenberg (1965). The inclusion of dipole polarizability of the core for argon is shown to substantially improve the agreement between the theoretical and experimental photoionization cross sections for the ground-state configuration.

Kirkpatrick, R. C.↗
NASA NTRS1973

Polarizability calculations on water, hydrogen, oxygen, and carbon dioxide

A semiclassical model of damped oscillators is used as a basis for the calculation of the dispersion of the refractive index, polarizability, and dielectric permeability in water, hydrogen, and oxygen in liquid and gaseous states, and in gaseous carbon dioxide. The absorption coefficient and the imaginary part of the refractive index are also calculated at corresponding wavelengths. A good agreement is obtained between the observed and calculated values of refractive indices, and between those of absorption coefficients in the region of absorption bands. The calculated values of oscillator strengths and damping factors are also discussed. The value of the polarizability of liquid water was about 2.8 times that of previous calculations.

Nir, S.↗
NASA NTRS1976

Dynamic polarizabilities of two-electron atoms, with rigorous upper and lower bounds

Methods are described for calculating rigorous upper and lower bounds to dynamic dipole polarizabilities for frequencies up to and beyond the first excitation threshold, even when (as usual) the field-free problem cannot be solved exactly. These methods were employed to calculate rigorous bounds to the dynamic polarizabilities of the two-electron atoms H(-), He, and Li(+), using well correlated trial wavefunctions up to 135 terms in length. The majority of previous theoretical and experimental results for these atoms can thereby be ruled out, including the highly precise Starkschall-Gordon values, which had heretofore appeared to be the most accurate available.

Glover, R. M.↗
NASA NTRS1977

Dynamic polarizabilities of metastable 2/1,3S/ excited states of He and Li/+/, with rigorous upper and lower bounds

Methods previously described for calculating rigorous upper and lower bounds to dynamic dipole polarizabilities are applied to the metastable 2(1S) and 2(2S) excited states of He and Li(+), using highly correlated variational trial functions. For each of these species, the bounds rigorously establish the values of the frequency-dependent dipole polarizability to within about 1% and appear to represent the first determination of this property at frequencies above the first excitation threshold.

Glover, R. M.↗