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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Transverse-Field Ising Dynamics in a Rydberg-Dressed Atomic Gas

Here, we report on the realization of long-range Ising interactions in a cold gas of cesium atoms by Rydberg dressing. The interactions are enhanced by coupling to Rydberg states in the vicinity of a Förster resonance. We characterize the interactions by measuring the mean-field shift of the clock transition via Ramsey spectroscopy, observing one-axis twisting dynamics. We furthermore emulate a transverse-field Ising model by periodic application of a microwave field and detect dynamical signatures of the paramagnetic-ferromagnetic phase transition. Our results highlight the power of optical addressing for achieving local and dynamical control of interactions, enabling prospects ranging from investigating Floquet quantum criticality to producing tunable-range spin squeezing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Helioseismology with long-range dark matter-baryon interactions

Assuming the existence of a primordial asymmetry in the dark sector, we study how long-range dark matter (DM)-baryon interactions, induced by the kinetic mixing of a new U(1) gauge boson and a photon, affect the evolution of the Sun and, in turn, the sound speed the profile obtained from helioseismology. Thanks to the explicit dependence on the exchanged momenta in the differential cross section (Rutherford-like scattering), we find that DM particles with a mass of ∼10 GeV, kinetic mixing parameter of the order of 10{sup –9}, and a mediator with a mass smaller than a few MeV improve the agreement between the best solar model and the helioseismic data without being excluded by direct detection experiments. In particular, the LUX detector will soon be able to either constrain or confirm our best-fit solar model in the presence of a dark sector with long-range interactions that reconcile helioseismology with thermal neutrino results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Long Range van der Waals - London Dispersion Interactions For Biomolecular and Inorganic Nanoscale Assembly

This was a collaborative project including the research of UMass (PI Adrian Parsegian) and his collaborators at University of Missouri-Kansas City (Ching). Long range interactions (LRIs) play a critical role in the formation of mesoscale self-assemblies. A thorough understanding of LRIs (including van der Waals, electrostatic and polar interactions) in inorganic and organic systems facilitates the design and construction of novel heterogeneous assemblies. Through this project, we have enhanced the understanding of LRIs in a few aspects: 1. We investigated the electronic structures and full spectral optical properties of inorganic systems AlPO4 and SiC, and analyzed the van der Waals interactions of these systems; 2. Fully retarded solutions to the Lifshitz formulations (which is used to calculate Hamaker coefficients of van der Waals interaction) for a range of new system geometries have been implemented into open-source program Gecko Hamaker, making it possible to evaluate the van der Waals interaction of complex optically and morphologically anisotropic objects such as collagen, DNA and single-walled carbon nanotubes; 3. The electronic structure and LRIs in typical biomolecular systems under various biophysical conditions were investigated comprehensively; 4. The structure-optical property relationship of some biomolecules (such as DNA oligonucleotides) were revealed. We have also demonstrated a LRI-driven energy harvesting self-assembly via experimental measurements and numerical modeling. This project lay the foundation for future development of heterogeneous self-assembly.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

Shadow molecular dynamics for flexible multipole models

Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. Shadow molecular dynamics simulations are driven by approximate “shadow” Born–Oppenheimer potentials for which the exact charges and forces are directly accessible without relying on costly (and approximate) iterative solvers. While previous implementations have been limited to atomic monopole charge distributions, we extend this approach to flexible multipole models. We derive detailed expressions for the shadow energy functions, potentials, and force terms, explicitly incorporating monopole–monopole, dipole–monopole, and dipole–dipole interactions. In our formulation, both atomic monopoles and atomic dipoles are treated as extended dynamical variables alongside the propagation of the nuclear degrees of freedom. We demonstrate that introducing the additional dipole degrees of freedom preserves the stability and accuracy previously seen in monopole-only shadow molecular dynamics simulations. In addition, we present a shadow molecular dynamics scheme where the monopole charges are held fixed while the dipoles remain flexible. Our extended shadow dynamics provide a framework for stable, computationally efficient, and versatile molecular dynamics simulations involving long-range interactions between flexible multipoles. This is of particular current interest in combination with machine-learned interatomic potentials, including long-range electrostatic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Volcanism-Climate Interactions

The range of disciplines in the study of volcanism-climate interactions includes paleoclimate, volcanology, petrology, tectonics, cloud physics and chemistry, and climate and radiation modeling. Questions encountered in understanding the interactions include: the source and evolution of sulfur and sulfur-gaseous species in magmas; their entrainment in volcanic plumes and injection into the stratosphere; their dissipation rates; and their radiative effects. Other issues include modeling and measuring regional and global effects of such large, dense clouds. A broad-range plan of research designed to answer these questions was defined. The plan includes observations of volcanoes, rocks, trees, and ice cores, as well as satellite and aircraft observations of erupting volcanoes and resulting lumes and clouds.

Walter, Louis S.↗
DOE OSTI2019

Long‐Range Non‐Coulombic Electron–Electron Interactions between LaAlO 3 /SrTiO 3 Nanowires

Abstract The LaAlO 3 /SrTiO 3 system exhibits unusual magnetic and superconducting behavior arising from electron–electron interactions whose physical origin is not well understood. Quantum transport techniques, especially those involving mesoscopic geometries, can offer insight into these interactions. Here evidence for long‐range electron–electron interactions in LaAlO 3 /SrTiO 3 nanowires, measured through the phenomenon of frictional drag, is reported, in which current passing through one nanowire induces a voltage across a nearby electrically isolated nanowire. Frictional drag mediated by the Coulomb interaction is predicted to decay exponentially with interwire separation, but with the LaAlO 3 /SrTiO 3 nanowire system it is found to be nearly independent of separation. Frictional drag experiments performed with three parallel wires demonstrate long‐range frictional coupling even in the presence of an electrically grounded central wire. Collectively, these results provide evidence for a new long‐range non‐Coulombic electron–electron interaction unlike anything previously reported for semiconducting systems.

Tang, Yuhe↗
DOE OSTI2020

Efficient simulation of moiré materials using the density matrix renormalization group

Here we present an infinite density-matrix renormalization group (DMRG) study of an interacting continuum model of twisted bilayer graphene (tBLG) near the magic angle. Because of the long-range Coulomb interaction and the large number of orbital degrees of freedom, tBLG is difficult to study with standard DMRG techniques - even constructing and storing the Hamiltonian already poses a major challenge. To overcome these difficulties, we use a recently developed compression procedure to obtain a matrix product operator representation of the interacting tBLG Hamiltonian which we show is both efficient and accurate even when including the spin, valley, and orbital degrees of freedom. To benchmark our approach, we focus mainly on the spinless, single-valley version of the problem where, at half filling, we find that the ground state is a nematic semimetal. Remarkably, we find that the ground state is essentially a k-space Slater determinant, so that Hartree-Fock and DMRG give virtually identical results for this problem. Our results show that the effects of long-range interactions in magic angle graphene can be efficiently simulated with DMRG and open up a new route for numerically studying strong correlation physics in spinful, two-valley tBLG, and other moiré materials in future work.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Conservation laws, vertex corrections, and screening in Raman spectroscopy

We present a microscopic theory for the Raman response of a clean multiband superconductor, with emphasis on the effects of vertex corrections and long-range Coulomb interaction. The measured Raman intensity, R⁡(Ω), is proportional to the imaginary part of the fully renormalized particle-hole correlator with Raman form factors γ⁡( ⃗ k). In a BCS superconductor, a bare Raman bubble is nonzero for any γ⁡( ⃗ k) and diverges at Ω = 2⁢Δ max , where Δ max is the largest gap along the Fermi surface. However, for γ( ⃗ k) = constant, the full R⁡(Ω) is expected to vanish due to particle number conservation. It was sometimes stated that this vanishing is due to the singular screening by long-range Coulomb interaction. In our general approach, we show diagrammatically that this vanishing actually holds due to vertex corrections from the same short-range interaction that gives rise to superconductivity. We further argue that long-range Coulomb interaction does not affect the Raman signal for any γ( ⃗ k). We argue that vertex corrections eliminate the divergence at 2⁢Δ max . Here, we also argue that vertex corrections give rise to sharp peaks in R(Ω) at Ω < 2⁢Δ min (the minimum gap along the Fermi surface), when Ω coincides with the frequency of one of the collective modes in a superconductor, e.g., Leggett and Bardasis-Schrieffer modes in the particle-particle channel, and an excitonic mode in the particle-hole channel.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Astrophysical observations of a dark matter-Baryon fifth force

We consider the effects of an attractive, long-range Yukawa interaction between baryons and dark matter (DM), focusing in particular on temperature and pulsar timing observations of neutron stars (NSs). We show that such a fifth force, with strength modestly stronger than gravity at ranges greater than tens of kilometers (corresponding to mediator masses less than 10 -11 eV), can dramatically enhance dark matter kinetic heating, capture, and pulsar timing Doppler shifts relative to gravity plus short range interactions alone. Using the coldest observed NS and pulsar timing array (PTA) data, we derive limits on fifth force strength over a DM mass range spanning light dark matter up to order solar mass composite DM objects. We also consider an indirect limit by combining bullet cluster limits on the DM self-interaction with weak equivalence principle test limits on baryonic self-interactions. Furthermore, we find the combined indirect limits are moderately stronger than kinetic heating and PTA limits, except when considering a DM subcomponent.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Quantum Phases of Transition Metal Dichalcogenide Moiré Systems

Moiré systems provide a rich platform for studies of strong correlation physics. Recent experiments on heterobilayer transition metal dichalcogenide Moiré systems are exciting in that they manifest a relatively simple model system of an extended Hubbard model on a triangular lattice. Inspired by the prospect of the hetero-transition metal dichalcogenide Moiré system’s potential as a solid-state-based quantum simulator, we explore the extended Hubbard model on the triangular lattice using the density matrix renormalization group. Specifically, we explore the two-dimensional phase space spanned by the key tuning parameters in the extended Hubbard model, namely, the kinetic energy strength and the further-range Coulomb interaction strengths. We find competition between Fermi fluid, chiral spin liquid, spin density wave, and charge order. In particular, our finding of the optimal further-range interaction for the chiral correlation presents a tantalizing possibility.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Electronic Structure, Dielectric Response and Surface Charge Distribution of RGD (1FUV) Peptide

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Casimir interactions between two short-range Coulomb sources

We calculate the Casimir interaction between two short range extended charge sources, embedded in a background of one dimensional massive Dirac fermions. We explore both the induced polarization density ρ{sub vac}(x) and the corresponding integral charge Q{sub vac}, as well as the Casimir energy E{sub vac} and its contribution to the interaction between sources. For sources with the same charge, by means of the novel ln[Wronskian] contour integration techniques we find that the interaction energy between two sources can exceed sufficiently large negative values and simultaneously reveal the features of a long-range force in spite of non-zero fermion mass, which could significantly influence the properties of such quasi-one-dimensional systems. For large distances between sources we recover that their mutual interaction is governed first of all by the structure of the discrete spectrum of a single source, in dependence on which it can be tuned to give an attractive, a repulsive, or an (almost) compensated Casimir force with various rates of the exponential fall-down, quite different from the standard exp(−2ms) law.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A coarse-grained model of clay colloidal aggregation and consolidation with explicit representation of the electrical double layer

The aggregation of clay minerals in liquid water exemplifies colloidal self-assembly in nature. These negatively charged aluminosilicate platelets interact through multiple mechanisms with different sensitivities to particle shape, surface charge, aqueous chemistry, and interparticle distance and exhibit complex aggregation structures. Experiments have difficulty resolving the associated colloidal assemblages at the scale of individual particles. Conversely, all-atom molecular dynamics (MD) simulations provide detailed insight on clay colloidal interaction mechanisms, but they are limited to systems containing a few particles. We develop a new coarse-grained (CG) model capable of representing assemblages of hundreds of clay particles with accuracy approaching that of MD simulations, at a fraction of the computational cost. Our CG model is parameterized based on MD simulations of a pair of smectite clay particles in liquid water. A distinctive feature of our model is that it explicitly represents the electrical double layer (EDL), i.e., the cloud of charge-compensating cations that surrounds the clay particles. Our model captures the simultaneous importance of long-range colloidal interactions (i.e., interactions consistent with simplified analytical models, already included in extant clay CG models) and short-range interactions such as ion correlation and surface and ion hydration effects. The resulting simulations correctly predict, at low solid-water ratios, the existence of ordered arrangements of parallel particles separated by water films with a thickness up to ~10 nm and, at high solid-water ratios, the coexistence of crystalline and osmotic swelling states, in agreement with experimental observations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Structure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid information

A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures. Because of multi-body correlations, predicting the structure and thermodynamics of such systems remains a challenge. Earlier Marshall and Chapman [J. Chem. Phys. 139, 104904 (2013)] developed a theory wherein association effects due to interactions multiply the partition function for clustering of particles in a reference hard-sphere system. The multi-body effects are incorporated in the clustering process, which in their work was obtained in the absence of the bulk medium. The bulk solvent effects were then modeled approximately within a second order perturbation approach. However, their approach is inadequate at high densities and for large association strengths. Based on the idea that the clustering of solvent in a defined coordination volume around the solute is related to occupancy statistics in that defined coordination volume, we develop an approach to incorporate the complete information about hard-sphere clustering in a bulk solvent at the density of interest. The occupancy probabilities are obtained from enhanced sampling simulations but we also develop a concise parametric form to model these probabilities using the quasichemical theory of solutions. We show that incorporating the complete reference information results in an approach that can predict the bonding state and thermodynamics of the colloidal solute for a wide range of system conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Thermodynamic analysis of hydrogel swelling in aqueous sodium chloride solutions

Here, a comprehensive thermodynamic model is presented for swelling and salt partitioning of poly (n-isopropyl acrylamide) hydrogels in aqueous sodium chloride (NaCl) solutions at 298 K. Together with a Helmholtz energy expression for network elastic energy, a modified electrolyte Nonradom Two-Liquid activity coefficient model is used to represent both the long-range electrostatic interactions and the short-range van der Waals interactions present in the gel phase. The model parameters include one network parameter per hydrogel system plus two binary parameters per interaction pair in the polymer–solvent-salt systems. With semiquantitave agreement with experimental data for both hydrogel swelling and salt partitioning up to salt saturation, the analysis suggests the ion hydration between NaCl and water is the root cause for hydrogel deswelling in aqueous NaCl solution at high NaCl concentrations, i.e., NaCl weight fraction >0.03. On the other hand, the strong repulsive interaction between NaCl and hydrogel polymer is the dominant factor for salt partitioning.

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

Direct imaging of coexisting ordered and frustrated sublattices in artificial ferromagnetic quasicrystals

Here, we have used scanning electron microscopy with polarization analysis and photoemission electron microscopy to image the two-dimensional magnetization of permalloy films patterned into Penrose P2 tilings (P2T). The interplay of exchange interactions in asymmetrically coordinated vertices and short-range dipole interactions among connected film segments stabilize magnetically ordered, spatially distinct sublattices that coexist with frustrated sublattices at room temperature. Numerical simulations that include long-range dipole interactions between sublattices agree with images of as-grown P2T samples and predict a magnetically ordered ground state for a two-dimensional quasicrystal lattice of classical Ising spins.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗