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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Extracting free-space observables from trapped interacting clusters

The energy spectrum of two short-range interacting particles in a harmonic potential trap has previously been related to free-space scattering phase shifts. But the existing formula for systems with a nonzero interaction range is exact only in the limit of an infinitely shallow trap. Here I provide a systematically improved formula—describing the low-energy dynamics—that enables the use of finite traps. This paves the way for extracting nuclear scattering phase shifts from ab initio nuclear many-body structure calculations, a long-sought goal in nuclear physics. In this work, the derivation establishes effective field theory as a powerful framework for studying the connection between structure information of a trapped system (with two or more subclusters) and continuum physics in the fields of both nuclear and condensed-matter physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Long-Range Magnetic Interactions in the Multiferroic Antiferromagnet MnWO4

The spin-wave excitations of the multiferroic MnWO4 have been measured in its low-temperature collinear commensurate phase using high-resolution inelastic neutron scattering. These excitations can be well described by a Heisenberg model with competing long-range exchange interactions and a single-ion anisotropy term. We find that the magnetic interactions are strongly frustrated within the zigzag spin chain along c-axis and between chains along the a-axis, while the coupling between spin along the b-axis is much weaker. We argue that the balance of these interactions results in the noncollinear incommensurate spin structure associated with the magnetoelectric effect, and the perturbation of the magnetic interactions leads to the observed rich phase diagrams of the chemically-doped materials. This delicate balance can also be tuned by the application of external electric or magnetic fields to achieve practical magnetoelectric control of this type of materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Beam–beam effects and mitigation in a future proton–proton collider

The beam–beam effects in a hadron collider with an unprecedented energy scale were studied. These effects are strongly related to the attainable luminosity of the collider. Long-range interactions were identified as the major factor limiting the dynamic aperture, which is strongly dependent on the crossing angle, β*, and bunch population. Different mitigation methods of the beam–beam effects were addressed, with a focus on the compensation of long-range interactions by electric current wires. The CEPC-SPPC project is a two-stage large circular collider, with a first-stage circular electron–positron collider (CEPC) and a second-stage super proton–proton collider (SPPC). The design of the SPPC aims to achieve a center-of-mass energy of 75 TeV and peak luminosity of approximately 1 × 10$^{35}$ cm$^{-2}$ s$^{-1}$. We studied the beam–beam effects in the SPPC and tested the effectiveness of the mitigation methods. We found that with compensation using electric current wires, the dynamic aperture is at an acceptable level. Moreover, considering the significant emittance damping in this future proton–proton collider, the beam–beam effects and compensation are more complicated and are studied using long-term tracking. It was found that with a smaller emittance, the head-on interactions with a crossing angle become more prominent in reducing the beam stability, and combined head-on and long-range compensation is needed to improve the beam quality. When the reduction in population owing to burn-off was included, it was found that the coupling between the transverse and longitudinal planes at smaller emittance is the main driving source of the instabilities. Thus, crab cavities and emittance control are also necessary than just the compensation of the long-range interactions to improve the beam stability. This study serves as an example for studying the beam–beam effects in future proton–proton colliders.

43 PARTICLE ACCELERATORS↗
DOE OSTI2011

Schrieffer-Wolff transformation for quantum many-body systems

The Schrieffer-Wolff (SW) method is a version of degenerate perturbation theory in which the low-energy effective Hamiltonian H{sub eff} is obtained from the exact Hamiltonian by a unitary transformation decoupling the low-energy and high-energy subspaces. We give a self-contained summary of the SW method with a focus on rigorous results. We begin with an exact definition of the SW transformation in terms of the so-called direct rotation between linear subspaces. From this we obtain elementary proofs of several important properties of H{sub eff} such as the linked cluster theorem. We then study the perturbative version of the SW transformation obtained from a Taylor series representation of the direct rotation. Our perturbative approach provides a systematic diagram technique for computing high-order corrections to H{sub eff}. We then specialize the SW method to quantum spin lattices with short-range interactions. We establish unitary equivalence between effective low-energy Hamiltonians obtained using two different versions of the SW method studied in the literature. Finally, we derive an upper bound on the precision up to which the ground state energy of the nth-order effective Hamiltonian approximates the exact ground state energy. - Highlights: > The Schrieffer-Wolff transformation is specialized to quantum spin lattices with short-range interactions. > We provide a diagram technique for computing high-order corrections to the effective low-energy Hamiltonian. > We derive a rigorous bound on the error up to which the nth-order effective low-energy dynamics approximates the exact dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Bound-state formation for thermal relic dark matter and unitarity

We show that the relic abundance of thermal dark matter annihilating via a long-range interaction, is significantly affected by the formation and decay of dark matter bound states in the early universe, if the dark matter mass is above a few TeV . We determine the coupling required to obtain the observed dark matter density, taking into account both the direct 2-to-2 annihilations and the formation of bound states, and provide an analytical fit. We argue that the unitarity limit on the inelastic cross-section is realized only if dark matter annihilates via a long-range interaction, and we determine the upper bound on the mass of thermal-relic dark matter to be about 197 (139) TeV for (non)-self-conjugate dark matter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Dark atoms: asymmetry and direct detection

We present a simple UV completion of Atomic Dark Matter (aDM) in which heavy right-handed neutrinos decay to induce both dark and lepton number densities. This model addresses several outstanding cosmological problems: the matter/anti-matter asymmetry, the dark matter abundance, the number of light degrees of freedom in the early universe, and the smoothing of small-scale structure. Additionally, this realization of aDM may reconcile the CoGeNT excess with recently published null results and predicts a signal in the CRESST Oxygen band. We also find that, due to unscreened long-range interactions, the residual unrecombined dark ions settle into a diffuse isothermal halo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Interaction-induced transition in the quantum chaotic dynamics of a disordered metal

We demonstrate that a weakly disordered metal with short-range interactions exhibits a transition in the quantum chaotic dynamics when changing the temperature or the interaction strength. For weak interactions, the system displays exponential growth of the out-of-time-ordered correlator (OTOC) of the current operator. The Lyapunov exponent of this growth is temperature-independent in the limit of vanishing interaction. With increasing the temperature or the interaction strength, the system undergoes a transition to a non-chaotic behaviour, for which the exponential growth of the OTOC is absent. We conjecture that the transition manifests itself in the quasiparticle energy-level statistics and also discuss ways of its explicit observation in cold-atom setups.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Learning intermolecular forces at liquid–vapor interfaces

By adopting a perspective informed by contemporary liquid-state theory, we consider how to train an artificial neural network potential to describe inhomogeneous, disordered systems. Here, we find that neural network potentials based on local representations of atomic environments are capable of describing some properties of liquid-vapor interfaces but typically fail for properties that depend on unbalanced long-ranged interactions that build up in the presence of broken translation symmetry. These same interactions cancel in the translationally invariant bulk, allowing local neural network potentials to describe bulk properties correctly. By incorporating explicit models of the slowly varying long-ranged interactions and training neural networks only on the short-ranged components, we can arrive at potentials that robustly recover interfacial properties. We find that local neural network models can sometimes approximate a local molecular field potential to correct for the truncated interactions, but this behavior is variable and hard to learn. Generally, we find that models with explicit electrostatics are easier to train and have higher accuracy. We demonstrate this perspective in a simple model of an asymmetric dipolar fluid, where the exact long-ranged interaction is known, and in an ab initio water model, where it is approximated.

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

QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models

Here, conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln 3+ ) interactions with coordination systems representing bulk solvent water and protein binding sites. Energy decomposition analysis (EDA) showed differences in the energetic components of Ln 3+ interaction with representatives of solvent (water, H 2 O) and protein binding sites (acetate, CH 3 COO – ), highlighting the importance of accurate description of electrostatics and polarization in computational modeling of REM interactions with biological and bioinspired molecules. Relative binding free energies were obtained for Ln 3+ with coordination complexes originating from binding sites in PDB structures of a lanthanum binding peptide (PDB entry 7CCO) and LanM, with explicit consideration of the first hydration shell waters, according to quasi-chemical theory (QCT). Beyond the first shell, the bulk solvent environment was represented with an implicit continuum model. Ln 3+ interactions with (H 2 O) 9 and both binding site models became more favorable, moving down the periodic series. This trend was more pronounced with the protein binding site models than with water, resulting in affinity increasing with periodic number, except for the last REM, Lu 3+ , which bound less favorably than the preceding element, Yb 3+ . Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. Conversely, the previously reported experimental data for LanM show a preference for the earlier lanthanides; this is likely due to longer-range interactions and cooperative effects, which are not represented by the reduced models. Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. In contrast to the previously reported experimental data for LanM, the peptide preferentially binds the earlier lanthanides. This difference likely arises due to longer-range interactions and cooperative effects not represented by the peptide. Further investigation of Ln 3+ interactions with whole proteins using polarizable molecular mechanics models with explicit solvent is warranted to understand the influence of longer-ranged interactions, cooperativity, and bulk solvent. Nevertheless, the present work provides new insights into Ln 3+ interactions with biomolecules and presents an effective computational platform for designing specific single-site REM binding peptides more efficiently.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

CLASH-VLT: constraints on f (R) gravity models with galaxy clusters using lensing and kinematic analyses

We perform a maximum likelihood kinematic analysis of the two dynamically relaxed galaxy clusters MACS J1206.2-0847 at z =0.44 and RXC J2248.7-4431 at z =0.35 to determine the total mass profile in modified gravity models, using a modified version of the MAMPOSSt code of Mamon, Biviano and Bou and apos;e. Our work is based on the kinematic and lensing mass profiles derived using the data from the Cluster Lensing And Supernova survey with Hubble (hereafter CLASH) and the spectroscopic follow-up with the Very Large Telescope (hereafter CLASH-VLT). We assume a spherical Navarro-Frenk-White (NFW hereafter) profile in order to obtain a constraint on the fifth force interaction range λ for models in which the dependence of this parameter on the environment is negligible at the scale considered (i.e. λ= const ) and fixing the fifth force strength to the value predicted in f (R) gravity. We then use information from lensing analysis to put a prior on the other NFW free parameters. In the case of MACSJ 1206 the joint kinematic+lensing analysis leads to an upper limit on the effective interaction range λ≤1.61 mpc at Δχ{sup 2}=2.71 on the marginalized distribution. For RXJ 2248 instead a possible tension with the ΛCDM model appears when adding lensing information, with a lower limit λ≥0.14 mpc at Δχ{sup 2}=2.71. This is consequence of the slight difference between the lensing and kinematic data, appearing in GR for this cluster, that could in principle be explained in terms of modifications of gravity. We discuss the impact of systematics and the limits of our analysis as well as future improvements of the results obtained. This work has interesting implications in view of upcoming and future large imaging and spectroscopic surveys, that will deliver lensing and kinematic mass reconstruction for a large number of galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Cold atoms in a rotating optical lattice with nearest-neighbor interactions

Extended Bose-Hubbard models with nearest-neighbor interaction describe minimally the effect of long-range interaction on ultracold atoms in deep optical lattices. The rotation of such optical lattices subjects such neutral cold atoms to the effect of an artificial magnetic field. The modification of the phase boundaries of the density-wave and Mott-insulator phases due to this rotation are shown to be related to the edge spectrum of spinorial and scalar Harper equations. Corresponding profiles of the checkerboard vortex states with sublattice modulated superfluid order parameter near the density-wave phase boundary are calculated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

cDF Theory Software for mesoscopic modeling of equilibrium and transport phenomena

The approach is based on classical Density Functional Theory (cDFT) coupled with the Poisson-Nernst-Planck (PNP) transport kinetics model and quantum mechanical description of short-range interaction and elementary transport processes. The model we proposed and implemented is fully atomistic, taking into account pairwise short-range and manybody long-range interactions. But in contrast to standard molecular dynamics (MD) simulations, where long-range manybody interactions are evaluated as a sum of pair-wise atom-atom contributions, we include them analytically based on well-established theories of electrostatic and excluded volume interactions in multicomponent systems. This feature of the PNP/cDFT approach allows us to reach well beyond the length-scales accessible to MD simulations, while retaining the essential physics of interatomic interactions from first principles and in a parameter-free fashion.

Sushko, Maria↗
DOE OSTI2017

Clay, Water, and Salt: Controls on the Permeability of Fine-Grained Sedimentary Rocks

We report that the ability to predict the permeability of fine-grained soils, sediments, and sedimentary rocks is a fundamental challenge in the geosciences with potentially transformative implications in subsurface hydrology. In particular, fine-grained sedimentary rocks (shale, mudstone) constitute about two-thirds of the sedimentary rock mass and play important roles in three energy technologies: petroleum geology, geologic carbon sequestration, and radioactive waste management. The problem is a challenging one that requires understanding the properties of complex natural porous media on several length scales. One inherent length scale, referred to hereafter as the mesoscale, is associated with the assemblages of large grains of quartz, feldspar, and carbonates over distances of tens of micrometers. Its importance is highlighted by the existence of a threshold in the core scale mechanical properties and regional scale energy uses of shale formations at a clay content X clay ≈ 1/3, as predicted by an ideal packing model where a fine-grained clay matrix fills the gaps between the larger grains. A second important length scale, referred to hereafter as the nanoscale, is associated with the aggregation and swelling of clay particles (in particular, smectite clay minerals) over distances of tens of nanometers. Mesoscale phenomena that influence permeability are primarily mechanical and include, for example, the ability of contacts between large grains to prevent the compaction of the clay matrix. Nanoscale phenomena that influence permeability tend to be chemomechanical in nature, because they involve strong impacts of aqueous chemistry on clay swelling. The second length scale remains much less well characterized than the first, because of the inherent challenges associated with the study of strongly coupled nanoscale phenomena. Advanced models of the nanoscale properties of fine-grained media rely predominantly on the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory, a mean field theory of colloidal interactions that accurately predicts clay swelling in a narrow range of conditions (low salinity, low compaction, Na + counterion). An important feature of clay swelling that is not predicted by these models is the coexistence, in most conditions of aqueous chemistry and dry bulk density, of two types of pores between parallel smectite particles: mesopores with a pore width of >3 nm that are controlled by long-range interactions (the osmotic swelling regime) and nanopores with a pore width <1 nm that are controlled by short-range interactions (the crystalline swelling regime). Finally, nanogeochemical characterization and simulation techniques, including coarse-grained and all-atom molecular dynamics simulations, hold significant promise for the development of advanced constitutive relations that predict this coexistence and its dependence on aqueous chemistry.

58 GEOSCIENCES↗
DOE OSTI2017

Long-range exchange interaction between magnetic impurities in graphene

The effective spin exchange RKKY coupling between impurities (adatoms) on graphene mediated by conduction electrons is studied as a function of the strength of the potential part of the on-site energy U of the electron-adatom interaction. With increasing U, the exchange coupling becomes long range, determined largely by the impurity levels with energies close to the Dirac points. Finally, when adatoms reside on opposite sublattices, their exchange coupling, normally antiferromagnetic, becomes ferromagnetic and resonantly enhanced at a specific distance where an impurity level crosses the Dirac point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1996

Low-Energy Electron Impact Excitation of the (010) Bending Mode of CO2

Low-energy electron impact excitation of the fundamental modes of CO2 has been extensively studied, both experimentally and theoretically. Much attention has been paid to the virtual state feature in the the (100) mode excitation and the (sup 2)II(sub upsilon) resonance feature around 3.8 eV, which is observable in all three fundamental modes. For the excitation of the (010) mode away from the resonance region, the Born dipole approximation was generally considered adequate. The present study employs the Born dipole approximation to treat the long range interaction and the Schwinger multichannel method for the short range interaction. The roles of the two interaction potentials will be compared.

Huo, Winifred M.↗
DOE OSTI2013

Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

Ab initio kinetic Monte Carlo (KMC) simulations have been successfully applied for over two decades to elucidate the underlying physico-chemical phenomena on the surfaces of heterogeneous catalysts. These simulations necessitate detailed knowledge of the kinetics of elementary reactions constituting the reaction mechanism, and the energetics of the species participating in the chemistry. The information about the energetics is encoded in the formation energies of gas and surface-bound species, and the lateral interactions between adsorbates on the catalytic surface, which can be modeled at different levels of detail. The majority of previous works accounted for only pairwise-additive first nearest-neighbor interactions. More recently, cluster-expansion Hamiltonians incorporating long-range interactions and many-body terms have been used for detailed estimations of catalytic rate [C. Wu, D. J. Schmidt, C. Wolverton, and W. F. Schneider, J. Catal. 286, 88 (2012)]. In view of the increasing interest in accurate predictions of catalytic performance, there is a need for general-purpose KMC approaches incorporating detailed cluster expansion models for the adlayer energetics. We have addressed this need by building on the previously introduced graph-theoretical KMC framework, and we have developed Zacros, a FORTRAN2003 KMC package for simulating catalytic chemistries. To tackle the high computational cost in the presence of long-range interactions we introduce parallelization with OpenMP. We further benchmark our framework by simulating a KMC analogue of the NO oxidation system established by Schneider and co-workers [J. Catal. 286, 88 (2012)]. We show that taking into account only first nearest-neighbor interactions may lead to large errors in the prediction of the catalytic rate, whereas for accurate estimates thereof, one needs to include long-range terms in the cluster expansion.

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

Tunable Geometries in Sparse Clifford Circuits

We investigate the emergence of different effective geometries in stochastic Clifford circuits with sparse coupling. By changing the probability distribution for choosing two-site gates as a function of distance, we generate sparse interactions that either decay or grow with distance as a function of a single tunable parameter. Tuning this parameter reveals three distinct regimes of geometry for the spreading of correlations and growth of entanglement in the system. We observe linear geometry for short-range interactions, treelike geometry on a sparse coupling graph for long-range interactions, and an intermediate fast scrambling regime at the crossover point between the linear and treelike geometries. This transition in geometry is revealed in calculations of the subsystem entanglement entropy and tripartite mutual information. We also study emergent lightcones that govern these effective geometries by teleporting a single qubit of information from an input qubit to an output qubit. These tools help to analyze distinct geometries arising in dynamics and correlation spreading in quantum many-body systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Correlation functions for a spin-(1/2) Ising-XYZ diamond chain: Further evidence for quasi-phases and pseudo-transitions

One-dimensional systems with short-range interactions cannot exhibit a long-range order at nonzero temperature. However, there are some particular one-dimensional models, such as the Ising–Heisenberg spin models with a variety of lattice geometries, which exhibit unexpected behavior similar to the discontinuous or continuous temperature-driven phase transition. Although these pseudo-transitions are not true temperature-driven transitions showing only abrupt changes or sharp peaks in thermodynamic quantities, they may be confused while interpreting experimental data. Here we consider the spin-(1/2) Ising-XYZ diamond chain in the regime when the model exhibits temperature-driven pseudo-transitions. We provide a detailed investigation of several correlation functions between distant spins that illustrates the properties of quasi-phases separated by pseudo-transitions. Inevitably, all correlation functions show the evidence of pseudo-transition, which are supported by the analytical solutions and, besides we provide a rigorous analytical investigation around the pseudo-critical temperature. It is worth to mention that the correlation functions between distant spins have an extremely large correlation length at pseudo-critical temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗