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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
DOE OSTI2025

Extended molecular eigenmodes treatment of dipole–dipole NMR relaxation in real fluids

Traditional models of NMR relaxation fail to account for the complex, multi-exponential behavior of the autocorrelation function in realistic systems characterized by soft-interactions and molecules that are chemically and physically complex. Here, in this study, we describe the relative diffusion of the spin dipoles by means of a Fokker–Planck equation that includes an interaction potential of mean force to account for the response of the physical/chemical environment around the dipoles. By numerically solving the Fokker–Planck equation for the diffusion propagator, we estimate dipole–dipole NMR relaxation for like- and unlike-spin systems via its eigenmode solution. We test the model against molecular simulations of diffusing dipoles with harmonic potentials and also validate using experimental longitudinal relaxation data from real systems, including Gd(III)–aqua and Gd(III)–DO3A–butrol complexes, the latter being an important MRI contrast agent. Using this novel approach, we predict both the inner- and outer-shell contributions to the relaxivity rates with excellent accuracy at frequencies relevant to MRI. We also show that, under the appropriate assumptions, our framework naturally recovers the Bloembergen–Purcell–Pound, the Solomon–Bloembergen–Morgan, and the Hwang–Freed models. Our implementation is general and publicly available for application to a broad range of systems.

Pinheiro dos Santos, Thiago J. [Rice Univ., Housto↗
DOE OSTI2025

Comparing the Effects of Side Chain Dipole–Dipole Interactions and Hydrogen Bonding on the Mechanical and Electrical Properties of Poly(3-hexylthiophene)

Poly(3-alkylthiophenes) are simple conjugated polymers with good electrical properties, but tend to be brittle, limiting their application. Here, we investigate how side chain modifications can improve their toughness without compromising their charge transport. Specifically, we compare a weak dipole–dipole interaction of ester groups with a stronger hydrogen-bonding interaction of the hydroxyl groups. Two copolymers with targeted 5 and 10 mol % ester-functionalized side chains were synthesized and hydrolyzed in the solid state to introduce hydroxyl groups. Both hydrolyzed polymers became insoluble in most organic solvents, providing a path to layer-by-layer solution processing. All polymers’ optical, thermal, structural, electrical, and mechanical properties were investigated. Optical spectroscopy revealed that functionalization at these low levels did not significantly affect aggregation or π–π stacking. Differential scanning calorimetry indicated reduced crystallinity in the functionalized copolymers compared to that of P3HT. Grazing-incidence wide-angle X-ray diffraction data showed that functionalization led to an increase in lamellar spacing without altering molecular orientation or π–π stacking. Mechanical testing highlighted that at the lower functionalization level, both ester and hydroxyl groups similarly enhanced toughness, suggesting that disorder, rather than the specific nature of the functional group, was responsible for these improvements. At the higher functionalization level, hydroxyl groups significantly increased the elastic modulus while also negatively impacting charge carrier mobility. This study suggests that with stronger hydrogen-bonding groups, only very small amounts can improve P3HT’s toughness. For a wider tunable range, it may be a better strategy to use weak interactions such as dipole–dipole interactions of ester groups.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Development of combined function dipole-quadrupole PMQs magnets for NSLS-II upgrade

This paper focuses on the R&D performed for the development of permanent magnets-based dipoles-quadrupoles combined function magnets (PMQs) for the future NSLSII upgrade “complex bend” lattice (CB). This new lattice uses PMQs that provide both bending (dipole) and strong focusing (quadrupole) magnetic field on the electron beam. The permanent magnet (PM) technology is suitable for the high magnetic field strengths (0.5 T, 130 T/m) required for such combine function magnets. PM technology leads to a compact magnet design that is essential in realizing the complex bend lattice concept, as well as a passive magnet solution which does not require electrical power supply reducing power consumption by ~ 80% (from 1.7 MW to 0.3 MW for NSLS-II). Two PMQs magnets designs are under consideration: A hybrid design that use both PM and soft iron poles, and Halbach type that is a pure PM design. Both PMQs designs present challenges in achieving the specified magnetic field quality due to their higher sensitivity to errors (mechanical tolerances and PM properties). This paper presents cost-effective designs and prototypes results for hybrid and Halbach PMQs, addressing various technical challenges while meeting the field requirements of the complex bend lattice for the NSLS-II upgrade.

N'gotta, Patrick [Brookhaven]↗
NASA NTRS1972

Computer-graphics studies of dipole-dipole collisions - Evidence for neutral collision complexes.

Extension of three-dimensional computer-graphics studies of orientation-dependent forces to multiple reflection behavior in dipole-dipole collisions. The collision pairs DCl-DCl and HCl-HCl are studied for rotational temperatures of 25, 77, and 300 K and translational temperatures of 77 and 300 K. The probability of a multiple reflection collision is a very sensitive inverse function of hard-core reflection distance for fixed temperatures. A brief comparison of the results is made with two-dimensional results of Clarke and Smith (1970) for CHF3-CHF3.

Dugan, J. V., Jr.↗
NASA NTRS1996

Accurate Predictions of Mean Geomagnetic Dipole Excursion and Reversal Frequencies, Mean Paleomagnetic Field Intensity, and the Radius of Earth's Core Using McLeod's Rule

The geomagnetic spatial power spectrum R(sub n)(r) is the mean square magnetic induction represented by degree n spherical harmonic coefficients of the internal scalar potential averaged over the geocentric sphere of radius r. McLeod's Rule for the magnetic field generated by Earth's core geodynamo says that the expected core surface power spectrum (R(sub nc)(c)) is inversely proportional to (2n + 1) for 1 less than n less than or equal to N(sub E). McLeod's Rule is verified by locating Earth's core with main field models of Magsat data; the estimated core radius of 3485 kn is close to the seismologic value for c of 3480 km. McLeod's Rule and similar forms are then calibrated with the model values of R(sub n) for 3 less than or = n less than or = 12. Extrapolation to the degree 1 dipole predicts the expectation value of Earth's dipole moment to be about 5.89 x 10(exp 22) Am(exp 2)rms (74.5% of the 1980 value) and the expected geomagnetic intensity to be about 35.6 (mu)T rms at Earth's surface. Archeo- and paleomagnetic field intensity data show these and related predictions to be reasonably accurate. The probability distribution chi(exp 2) with 2n+1 degrees of freedom is assigned to (2n + 1)R(sub nc)/(R(sub nc). Extending this to the dipole implies that an exceptionally weak absolute dipole moment (less than or = 20% of the 1980 value) will exist during 2.5% of geologic time. The mean duration for such major geomagnetic dipole power excursions, one quarter of which feature durable axial dipole reversal, is estimated from the modern dipole power time-scale and the statistical model of excursions. The resulting mean excursion duration of 2767 years forces us to predict an average of 9.04 excursions per million years, 2.26 axial dipole reversals per million years, and a mean reversal duration of 5533 years. Paleomagnetic data show these predictions to be quite accurate. McLeod's Rule led to accurate predictions of Earth's core radius, mean paleomagnetic field intensity, and mean geomagnetic dipole power excursion and axial dipole reversal frequencies. We conclude that McLeod's Rule helps unify geo-paleomagnetism, correctly relates theoretically predictable statistical properties of the core geodynamo to magnetic observation, and provides a priori information required for stochastic inversion of paleo-, archeo-, and/or historical geomagnetic measurements.

Voorhies, Coerte V.↗
DOE OSTI2025

Giant Dipole Moments: Remarkable Effects Mono‐, Di‐, and Tri‐ Hydrated 5,6‐Diaminobenzene‐1,2,3,4‐Tetracarbonnitrile

The molecule 5,6-diaminobenzene-1,2,3,4-tetracarbonnitrile (MOI) was first synthesized by Müllen and coworkers in 2016 and boasts an ultrastrong dipole moment of $14.1\pm 0.7$ Debye in THF. Gas phase DFT computations do not fully reflect this ultrastrong dipole moment, demonstrating the role of solvent in increasing this dipole moment. Here, we investigate the effect of solvent molecule position on the dipole moment of this species, computationally examining systems with giant dipole moments. These systems are optimized in the gas phase with the B3LYP functional, employing the aug-cc-pVTZ and def2-TZVP basis sets, as well as the B3LYP-D3BJ/aug-cc-pVTZ functional in Orca. Single point DLPNO-CCSD/aug-cc-pVDZ results were obtained from Orca and Psi4, as well as DLPNO-CCSD(T)/CBS information from Psi4. Additionally, these are compared to the dipole moments of di- and tri-hydrated systems, and the SMD models for THF and water at the B3LYP/aug-cc-pVTZ level of theory. The dissociation energies, HOMO-LUMO energy gaps, and dipole moments are presented. These metrics show the nh1nh1′ THF system boasts the largest dissociation energy and dipole moment of the singly solvated systems, due to its strong hydrogen bonding. The importance of solvent placement is highlighted and may guide the synthesis of macromolecules or organic frameworks incorporating the MOI or MOI-like subunits. Remarkably, a single solvent molecule provides a good model for the difference between the gas phase and solvated species. The predicted gas phase dipole moments computed with B3LYP/aug-cc-pVTZ for the MOI, its monohydrated complex, dihydrated complex, and its trihydrated complex are 9.6, 14.2, 16.0, and 16.8 Debye, respectively.

dipole↗
NASA NTRS2001

Applicability of the single equivalent point dipole model to represent a spatially distributed bio-electrical source

Although the single equivalent point dipole model has been used to represent well-localised bio-electrical sources, in realistic situations the source is distributed. Consequently, position estimates of point dipoles determined by inverse algorithms suffer from systematic error due to the non-exact applicability of the inverse model. In realistic situations, this systematic error cannot be avoided, a limitation that is independent of the complexity of the torso model used. This study quantitatively investigates the intrinsic limitations in the assignment of a location to the equivalent dipole due to distributed electrical source. To simulate arrhythmic activity in the heart, a model of a wave of depolarisation spreading from a focal source over the surface of a spherical shell is used. The activity is represented by a sequence of concentric belt sources (obtained by slicing the shell with a sequence of parallel plane pairs), with constant dipole moment per unit length (circumferentially) directed parallel to the propagation direction. The distributed source is represented by N dipoles at equal arc lengths along the belt. The sum of the dipole potentials is calculated at predefined electrode locations. The inverse problem involves finding a single equivalent point dipole that best reproduces the electrode potentials due to the distributed source. The inverse problem is implemented by minimising the chi2 per degree of freedom. It is found that the trajectory traced by the equivalent dipole is sensitive to the location of the spherical shell relative to the fixed electrodes. It is shown that this trajectory does not coincide with the sequence of geometrical centres of the consecutive belt sources. For distributed sources within a bounded spherical medium, displaced from the sphere's centre by 40% of the sphere's radius, it is found that the error in the equivalent dipole location varies from 3 to 20% for sources with size between 5 and 50% of the sphere's radius. Finally, a method is devised to obtain the size of the distributed source during the cardiac cycle.

NASA Discipline Cardiopulmonary↗
NASA NTRS2022

A Dynamo Simulation Generating Saturn-Like Small Magnetic Dipole Tilts

Abstract Among planetary dynamos, the magnetic field of Saturn stands out in its exceptional level of axisymmetry. One of its peculiar features is that the magnetic dipole mode is tilted with respect to the planetary rotation axis by only ≈0.007° or less. Numerical dynamo simulations performed in this context have had great difficulty in producing such small dipole tilt angles without introducing ad hoc ingredients such as a latitudinally varying heat flux pattern in the outer layers or stably stratified layers (SSLs). Here we present a numerical dynamo simulation that generates a highly axisymmetric dynamo with a dipole tilt of about ≈0.0008° on average. The model consists of a deep dynamo layer and an overlying low-conductivity layer but without any SSLs. We highlight a novel mechanism where strong differential rotation generated in the atmospheric layer penetrates into the dynamo region, helping to maintain a very small magnetic dipole tilt. Plain Language Summary Saturn's dipole-dominant magnetic field exhibits a very peculiar feature: the dipole component of the planetary magnetic field is tilted by less than ≈0.007° with respect to the planetary spin axis. Numerical simulations performed in this context suggest that if a spatial heat-flux variation is imposed, along with a stably stratified region, on top of an active dynamo layer, then small dipole tilt values can be realized. Here we present a model where extremely small dipole tilt values can be achieved without these ad hoc ingredients. Our simulations demonstrate that dynamo theory allows extremely small dipole tilt values in a relatively simple model configuration.

Rakesh Kumar Yadav↗
DOE OSTI2025

Guiding center equations for the magnetic dipole

Since the discovery of Van Allen radiation belts in the 1960s, observations of energetic ions trapped in the Earth's dipole magnetic field have illustrated the remarkable confinement properties of this configuration. As such, it has been used for confining a hot plasma for nuclear fusion studies, starting from the pioneering work of Bo Lehnert and Akira Hasegawa, in the Levitated Dipole Experiment (LDX) at MIT until 2011 and in the RT-1 experiment at the University of Tokyo. More recently, the dipole has been subject to a renewed interest for fusion studies by a couple of startups and for smaller applications as a cold plasma source. While the equilibrium and magneto-hydrodynamic stability of the dipole have been investigated quite in detail, neoclassical properties of the dipole are comparatively much less known: the dipole is more known in geophysics than in fusion science. For this reason, in this paper, we propose a set of Hamiltonian, guiding-center equations to describe the motion of electrons and ions in a magnetic dipole configuration. We also developed a code, and we show the main features of particle motion, benchmarking our results with the analytical solutions for the bounce and precession motion, which are well documented in the literature. We also draw some general conclusions for the neoclassical transport in usual toroidal confinement schemes, such as the tokamak and the stellarator, pointing out the unique advantages of the dipole in confining energetic particles.

Hamiltonian mechanics↗
NASA NTRS1993

Analysis of microstrip dipoles and slots transversely coupled to a microstrip line using the FDTD method

Printed dipole elements and their complement, linear slots, are elementary radiators that have found use in low-profile antenna arrays. Low-profile antenna arrays, in addition to their small size and low weight characteristics, offer the potential advantage of low-cost, high-volume production with easy integration with active integrated circuit components. The design of such arrays requires that the radiation and impedance characteristics of the radiating elements be known. The FDTD (Finite-Difference Time-Domain) method is a general, straight-forward implementation of Maxwell's equations and offers a relatively simple way of analyzing both printed dipole and slot elements. Investigated in this work is the application of the FDTD method to the analysis of printed dipole and slot elements transversely coupled to an infinite transmission line in a multilayered configuration. Such dipole and slot elements may be used in dipole and slot series-fed-type linear arrays, where element offsets and interelement line lengths are used to obtain the desired amplitude distribution and beam direction, respectively. The design of such arrays is achieved using transmission line theory with equivalent circuit models for the radiating elements. In an equivalent circuit model, the dipole represents a shunt impedance to the transmission line, where the impedance is a function of dipole offset, length, and width. Similarly, the slot represents a series impedance to the transmission line. The FDTD method is applied to single dipole and slot elements transversely coupled to an infinite microstrip line using a fixed rectangular grid with Mur's second order absorbing boundary conditions. Frequency-dependent circuit and scattering parameters are obtained by saving desired time-domain quantities and using the Fourier transform. A Gaussian pulse excitation is applied to the microstrip transmission line, where the resulting reflected signal due to the presence of the radiating element is used to determine the equivalent element impedance.

Tulintseff, A. N.↗
DOE OSTI2024

Filling constraints on translation invariant dipole conserving systems

Systems with conserved dipole moment have drawn considerable interest in light of their realization in recent experiments on tilted optical lattices. Here, an important question for such systems is delineating the conditions under which they admit a unique gapped ground state that is consistent with all symmetries. Here, we study one-dimensional translation-invariant lattices that conserve U(1) charge and Z L dipole moment, where discreteness of the dipole symmetry is enforced by periodic boundary conditions, with L the system size. We show that in these systems, a symmetric, gapped, and non-degenerate ground state requires not only integer charge filling, but also a fixed value of the dipole filling, while other fractional dipole fillings enforce either a gapless or symmetry-breaking ground state. In contrast with prior results in the literature, we find that the dipole filling constraint depends both on the charge filling as well as the system size, emphasizing the subtle interplay of dipole symmetry with boundary conditions. We support our results with numerical simulations and exact results.

1-dimensional systems↗
NASA NTRS1995

Dual frequency, dual polarized, multi-layered microstrip slot and dipole array antenna

An antenna array system is disclosed which uses subarrays of slots and subarrays of dipoles on separate planes. The slots and dipoles respectively are interleaved, which is to say there is minimal overlap between them. Each subarray includes a microstrip transmission line and a plurality of elements extending perpendicular thereto. The dipoles form the transmission elements and the slots form the receive elements. The plane in which the slots are formed also forms a ground plane for the dipoles--hence the feed to the dipole is on the opposite side of this ground plane as the feed to the slots. HPAs are located adjacent the dipoles on one side of the substrate and LNAs are located adjacent the slots on the other side of the substrate. The dipoles and slots are tuned by setting different offsets between each element and the microstrip transmission line.

Tulintseff, Ann N.↗
DOE OSTI2025

Modular Assembly of FTO|Chromophore-Catalyst Hierarchical Films Based on Strong Dipole Interactions

Here, we have designed and characterized modular self-assembled hierarchical films containing a molecular catalyst tethered to an anchoring molecule by means of dipole-induced dipole interactions. In order to do so, two new Co III -based molecular catalyst candidates were designed, namely, [Co III L 1 (pyrr) 2 ]ClO 4 (Co1) and [Co III L 2 (pyrr) 2 ]ClO 4 (Co2), where L 1 and L 2 are the respective deprotonated forms of N,N′-[4,5-bis(dodecyloxy)-1,2-phenylene]dipicolinamide and N,N′-[4,5-bis(methoxyethoxy)-1,2-phenylene]dipicolinamide and were characterized by electrochemical, electronic, and film formation properties. Species Co1 and Co2 were deposited onto an anchor molecule such as octylphosphonic acid (OPA) or the chromophoric [Ru II (bpy PO3H ) 2 (bpy C7 )]Cl 2 (Ru) previously attached onto conductive fluorine-doped tin oxide (FTO). Four hierarchical films of the form substrate|anchor-catalyst were obtained, namely, FTO|OPA-Co1, FTO|OPA-Co2, FTO|Ru-Co1, and FTO|Ru-Co2, and the role of dipole-dipole interactions between anchor and catalyst modules was assessed. These newly synthesized hierarchical films were characterized by a host of surface-specific methods that include X-ray photoelectron spectroscopy, ellipsometry, X-ray fluorescence, and water contact angle, thus enabling an unprecedented level of analysis. Compared to the weak C-H van der Waals interactions exhibited by Co1, the presence of alkoxy chains in Co2 ensures stronger dipole-dipole interactions with the alkyl chain of the anchors due to O···H formation. The persistence of their redox properties, which include metal oxidation, and directionality of electron transport were probed suggesting direct relevance to catalytic processes such as water oxidation.

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

Ultrafast Electron–Dipole Interactions in TeO- Photodetachment

We present direct experimental evidence of ultrafast coupling between ejected electrons and dynamically forming dipole moments in TeO, captured during the photodetachment of TeO?. By combining high-resolution cryogenic photoelectron spectroscopy with velocity-map imaging, we assess previously inaccessible excited states and resolve rich photoelectron angular distributions (PADs) that encode electron–dipole interactions. Systematic comparison of PADs from femtosecond and picosecond lasers reveals striking deviations from free-electron behavior, representing direct evidence of a transient dipole moment evolving on femtosecond timescales. Quantitative analysis pinpoints the dipole buildup time to be within ~60 fs, providing real-time access to the birth of a molecular dipole field. This work establishes a general approach to probing electron-dipole interactions in their formation stages, offering fundamental insights into the ultrafast interplay between departing electrons and transient polar systems — a process that lies at the core of atomic, molecular, and ultrafast physics.

Yang, Fan↗
DOE OSTI2025

Electric dipole excitations near the neutron separation energies in 96 Mo

Electric dipole strength near the neutron separation energy significantly impacts nuclear structure properties and astrophysical scenarios. These excitations are complex in nature and may involve the so-called pygmy dipole resonance (PDR). Transition densities play a crucial role in understanding the nature of nuclear excited states, including collective excitations, as well as in constructing transition potentials in DWBA or coupled-channels equations. In this work, we focus on electric dipole excitations in spherical molybdenum isotopes, particularly 96 Mo, employing fully consistent Hartree-Fock-Bogoliubov (HFB) and Quasiparticle Random Phase Approximation (QRPA) methods. We analyze the dipole strength near the neutron separation energy, which represents the threshold for neutron capture processes, and examine the isospin characteristics of PDR states through transition density calculations. Examination of proton and neutron transition densities reveals distinctive features of each dipole state, indicating their isoscalar and isovector nature. We observe that the primary component in the enhanced low-energy region exhibits isovector character. The PDR displays a mixture of isoscalar and isovector nature, distinguishing it from the isovector giant dipole resonance (IVGDR). These findings lay the groundwork for future investigations into the role of transition densities in reaction models and for their application to inelastic scattering calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗