Results for “EXCHANGE INTERACTIONS” — Page 46

NASA NTRSDate not supplied

Process Drivers, Inter-model Spread, and a Path Forward: What Do We Know About Arctic Amplification?

Over the recent decades, rapid changes have been observed in the Arctic resulting from enhanced surface warming in the Arctic relative to the rest of the globe, a phenomenon called Arctic Amplification. While surface-based amplification of Arctic warming in response to increased CO2 has been established. The driving mechanisms, relevant processes, and the relative roles of local and remote mechanisms to Arctic Amplification remain unclear. Research over the last decade has made it clear that coupling between the atmosphere, sea ice, and ocean play a key role in Arctic Amplification. This presentation summarizes recent research on the fundamental role that atmosphere-sea ice-ocean interactions and energy exchanges play in driving Arctic Amplification, how these interactions manifest as radiative climate feedbacks, and how these processes influence the differences in the projected Arctic climate change across CMIP5 and 6. We hypothesize that models that simulate larger warming do so by generating a larger local atmospheric circulation response that more effectively redistributes energy drawn from the ocean in sea ice retreat regions Arctic-wide and contributing to a larger increase in downwelling long wave radiation. This process is also fundamentally tied to the Arctic lapse rate feedback.

Patrick Charles Taylor↗

NASA NTRSDate not supplied

Process drivers, inter-model spread, and a path forward: What do we know about Arctic Amplification?

Over the recent decades, rapid changes have been observed in the Arctic resulting from enhanced surface warming in the Arctic relative to the rest of the globe, a phenomenon called Arctic Amplification. While surface-based amplification of Arctic warming in response to increased CO2 has been established. The driving mechanisms, relevant processes, and the relative roles of local and remote mechanisms to Arctic Amplification remain unclear. Research over the last decade has made it clear that coupling between the atmosphere, sea ice, and ocean play a key role in Arctic Amplification. This presentation summarizes recent research on the fundamental role that atmosphere-sea ice-ocean interactions and energy exchanges play in driving Arctic Amplification, how these interactions manifest as radiative climate feedbacks, and how these processes influence the differences in the projected Arctic climate change across CMIP5 and 6. We hypothesize that models that simulate larger warming do so by generating a larger local atmospheric circulation response that more effectively redistributes energy drawn from the ocean in sea ice retreat regions Arctic-wide and contributing to a larger increase in downwelling long wave radiation. This process is also fundamentally tied to the Arctic lapse rate feedback.

Arctic amplification↗

NASA NTRSDate not supplied

Process drivers, inter-model spread, and a path forward: What do we know about Arctic Amplification?

Over the recent decades, rapid changes have been observed in the Arctic resulting from enhanced surface warming in the Arctic relative to the rest of the globe, a phenomenon called Arctic Amplification. While surface-based amplification of Arctic warming in response to increased CO2 has been established. The driving mechanisms, relevant processes, and the relative roles of local and remote mechanisms to Arctic Amplification remain unclear. Research over the last decade has made it clear that coupling between the atmosphere, sea ice, and ocean play a key role in Arctic Amplification. This presentation summarizes recent research on the fundamental role that atmosphere-sea ice-ocean interactions and energy exchanges play in driving Arctic Amplification, how these interactions manifest as radiative climate feedbacks, and how these processes influence the differences in the projected Arctic climate change across CMIP5 and 6. We hypothesize that models that simulate larger warming do so by generating a larger local atmospheric circulation response that more effectively redistributes energy drawn from the ocean in sea ice retreat regions Arctic-wide and contributing to a larger increase in downwelling long wave radiation. This process is also fundamentally tied to the Arctic lapse rate feedback.

Patrick C. Taylor↗

DOE OSTI2021

On Anomaly Detection for Transactive Energy Systems with Competitive Market

Two anomaly-detection criteria are proposed for transactive energy systems with competitive markets. Participants of transactive energy systems seek an optimal power allocation through hybrid economic-control methods to facilitate the integration of various types of distributed energy resources to power distribution systems. In transactive energy systems, every participant is assumed to be a rational entity, and consumers have diminishing marginal utility and suppliers have increasing marginal cost. With the first proposed anomaly-detection criterion, the monotonicity of marginal cost and marginal utility are examined. The impact of line flow constraints is also taken into consideration. Then, the second anomaly-detection criterion is proposed for TESs with marginal cost and marginal utility which change faster than a certain rate. The second criterion is more accurate than the first one for TES with marginal cost and marginal utility which change faster than a certain rate, but it requires the knowledge of that rate. Neither criteria requires more data than those necessary to find the optimal power allocation and the market-clear price in a transactive energy system. Therefore, the proposed criteria do not disclose any more data than necessary. As the monotonicity of marginal cost and marginal utility in a TES with competitive markets results in convex objective functions in an optimization problem and strongly convex ones when marginal cost and marginal utility changes faster than a certain rate, the two detection criteria are also applicable to anomaly detection of general convex optimization problems. Simulations are carried out to show the efficacy of the proposed criteria to detect anomalies caused by cyberattacks.

Wang, Peng↗

DOE OSTI2019

Enhanced interfacial ferromagnetism and exchange bias in (111)-oriented LaNiO 3 / CaMnO 3 superlattices

Emergent properties of complex oxide interfaces are based on interface reconstruction that is driven by mismatch of electronic bands, valence states, interaction lengths, and even crystal symmetry of the interface. In particular, emergent ferromagnetism at the interface of two materials that do not exhibit ferro- or ferrimagnetism in the bulk has been stabilized as a result of competing exchange interactions. When LaNiO 3 and CaMnO 3 , which are a paramagnetic metal and antiferromagnetic insulator in the bulk, respectively, are brought together, ferromagnetism emerges at the interface. Here we show that in (111)-oriented LaNiO 3 / CaMnO 3 (LNO/CMO) superlattices, Ni 2+ -Mn 4+ superexchange interactions due to polar mismatch at the LNO/CMO interfaces are responsible for the emergent ferromagnetism. Compared to (001)-oriented LNO/CMO superlattices, (111)-oriented LNO/CMO superlattices exhibit enhanced interfacial ferromagnetism with a T C > 200 K, greater than the bulk antiferromagnetic transition temperature of CaMnO 3 and a saturated magnetic moment enhanced by up to a factor of 3. Furthermore, we observe exchange bias in (111)-oriented superlattices. The strong exchange interactions along the (111) interface, manifest in the enhanced T c and exchange bias, make this class of CMO-based materials with (111)-oriented interfaces good candidates for low-dimensional spin-polarized materials in spintronic applications.

36 MATERIALS SCIENCE↗

NASA NTRS1981

Elastic scattering and rotational excitation of a polyatomic molecule by electron impact - Acetylene

Differential, integral, momentum transfer, and partial cross sections have been calculated for elastic scattering and rotational excitation of C2H2 by 10-eV electrons. The effective potential includes static, exchange, and polarization interactions calculated by the INDOX/1s method and the semiclassical exchange approximation with adiabatic polarization at large electron-molecule distances. The scattering is treated by well converged rotational close coupling using the centrifugal dominant scheme to select the channels included and including up to 32 coupled channels for a given total angular momentum. The calculated integral cross sections for pure elastic scattering and rotation excitation are 54.5 and 41.4 a(0)squared, respectively. These are much larger than the values (34.4 and 18.6 a(0)squared) previously (Onda and Truhlar, 1979) calculated for the isoelectronic molecule N2, at this energy. This illustrates how the greater spatial extent of C2H2 greatly increases the cross sections for pure elastic and rotationally inelastic scattering.

Thirumalai, D.↗

DOE OSTI2022

Gravitational Contact Interactions -- Does the Jordan Frame Exist?

Scalar--tensor theories, with Einstein Hilbert and non-minimal interactions, $\sim M^2R/2 -\alpha\phi^2R/12 $, have graviton exchange induced contact interactions. These always pull the theory back into a formal Einstein frame in which $\alpha$ does not exist. In the Einstein frame, contact terms are induced, that are then absorbed back into other couplings to define the effective potential (or equivalently, the renormalization group). We show how these effects manifest themselves in a simple model by computing the effective potential in both frames displaying the discrepancy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1975

Two-electron bond-orbital model. I

The one-electron bond-orbital model of Harrison (1973) for tetrahedrally coordinated solids is modified to a two-electron model using a generalization of Falicov and Harris' (1969) method for treating the hydrogen molecule. Expressions for nuclear-exchange and pseudodipolar interactions are obtained in terms of bond-orbital model parameters. The eigenfunctions and eigenvalues of the Hamiltonian are employed along with standard perturbation theory to calculate the energy shifts resulting from the application of an external electric field and induced by the magnetic interaction between the nuclear spins and the bond-electron spins. The quantitative predictions of the derived formulas are examined for real semiconductors involving elements and compounds from periodic groups III, IV, and V. It is concluded that the present two-electron model makes it possible to assess the quantitative effects of electron correlation in the anion-cation bond for both nonmagnetic properties (electric susceptibility, dielectric constant) and magnetic properties (nuclear-exchange and pseudodipolar interactions) of various materials.

Huang, C.↗

NASA NTRS1995

Simultaneous concentration and purification through gradient deformation chromatography

Mobile-phase additives, commonly used to modulate absorbate retention in gradient elution chromatography, are usually assumed to be either linearly retained or unretained. Previous theoretical work from our laboratory has shown that these modulators, such as salts in ion-exchange and hydrophobic interaction chromatography and organic modifiers in reversed-phase chromatography, can absorb nonlinearly, giving rise to gradient deformation. Consequently, adsorbate peaks that elute in the vicinity of the head of the deformed gradient may exhibit unusual shapes, form shoulders, and/or be concentrated. These effects for a reversed-phase sorbent with aqueous acetonitrile (ACN) as the modulator are verified experimentally. Gradient deformation is demonstrated experimentally and agrees with simulations based on ACN isotherm parameters that are independently determined from batch equilibrium studies using the layer model. Unusual absorbate peak shapes were found experimentally for single-component injections of phenylalanine, similar to those calculated by the simulations. A binary mixture of tryptophan and phenylalanine is used to demonstrate simultaneous concentration and separation, again in agreement with simulations. The possibility of gradient deformation in ion-exchange and hydrophobic interaction chromatography is discussed.

NASA Discipline Number 93-10↗

DOE OSTI2018

Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO 2 Intercalation Probed by XRD, NMR, and GCMD Simulations

In situ X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) experiments combined with molecular dynamics simulations using the grand canonical ensemble [grand canonical molecular dynamics (GCMD)] show that the cation size, charge, and solvation energy play critical roles in determining the interlayer expansion of smectite clay minerals when exposed to dry supercritical scCO2 (scCO2) under conditions relevant to petroleum reservoirs and geological CO2 sequestration conditions. The GCMD results show that the smectite mineral, hectorite, containing interlayer alkali and alkaline earth cations with small ionic radii and high solvation energies (e.g., Na+ and Ca2+) does not intercalate CO2 and that the fully collapsed interlayer structure is the most energetically stable configuration. With Cs+ and Ba2+, the monolayer structure is the stable configuration, and CO2 should spontaneously enter the interlayer. With Cs+, there is not even an energy barrier for CO2 intercalation, in agreement with the XRD and NMR results. 13C NMR and simulations show that the average orientation of the intercalated CO2 is with their O-C-O axes parallel to the basal clay surface and that they undergo a rapid rotation about an axis perpendicular to the main molecular axis. The simulations show that the strength of the interaction between the exchangeable cation and the clay structure dominates the intercalation energetics in dry scCO2.

Loganathan, Narasimhan (ORCID:0000000302515430)↗

NASA NTRS1996

Ab initio Potential-Energy Surfaces and Electron-Spin-Exchange Cross Sections for H-O2 Interactions

Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O2 electron-spin-exchange cross section; the square root of the cross section (in a(sub 0)), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390E(sup -1/6) and 5.266-0.708 log10(E) at low and high collision energies E (in E(sub h)), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements.

Stallcop, James R.↗

DOE OSTI2017

Dark matter self-interactions from a general spin-0 mediator

Dark matter particles interacting via the exchange of very light spin-0 mediators can have large self-interaction rates and obtain their relic abundance from thermal freeze-out. At the same time, these models face strong bounds from direct and indirect probes of dark matter as well as a number of constraints on the properties of the mediator. We investigate whether these constraints can be consistent with having observable effects from dark matter self-interactions in astrophysical systems. For the case of a mediator with purely scalar couplings we point out the highly relevant impact of low-threshold direct detection experiments like CRESST-II, which essentially rule out the simplest realization of this model. These constraints can be significantly relaxed if the mediator has CP-violating couplings, but then the model faces strong constraints from CMB measurements, which can only be avoided in special regions of parameter space.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2001

Orbital, Rotational and Climatic Interactions: Energy Dissipation and Angular Momentum Exchange in the Earth-Moon System

A numerical ocean tide model has been developed and tested using highly accurate TOPEX/Poseidon (T/P) tidal solutions. The hydrodynamic model is based on time stepping a finite difference approximation to the non-linear shallow water equations. Two novel features of our implementation are a rigorous treatment of self attraction and loading (SAL), and a physically based parameterization for internal tide (IT) radiation drag. The model was run for a range of grid resolutions, and with variations in model parameters and bathymetry. For a rational treatment of SAL and IT drag, the model run at high resolution (1/12 degree) fits the T/P solutions to within 5 cm RMS in the open ocean. Both the rigorous SAL treatment and the IT drag parameterization are required to obtain solutions of this quality. The sensitivity of the solution to perturbations in bathymetry suggest that the fit to T/P is probably now limited by errors in this critical input. Since the model is not constrained by any data, we can test the effect of dropping sea-level to match estimated bathymetry from the last glacial maximum (LGM). Our results suggest that the 100 m drop in sea-level in the LGM would have significantly increased tidal amplitudes in the North Atlantic, and increased overall tidal dissipation by about 40%. However, details in tidal solutions for the past 20 ka are sensitive to the assumed stratification. IT drag accounts for a significant fraction of dissipation, especially in the LGM when large areas of present day shallow sea were exposed, and this parameter is poorly constrained at present.

Egbert, Gary D.↗

DOE OSTI2022

Molecular-level understanding of metal ion retention in clay-rich materials

Clay minerals retain or adsorb metal ions in the Earth’s critical zone. Rocks, sediments and soils rich in clay minerals can concentrate rare earth elements (REEs) in ion adsorption-type deposits (IADs) and are similarly effective at metallic contaminant remediation. However, the molecular-scale chemical and physical mechanisms of metal ion retention remain only partly understood. Here, we describe the nature, location and energy requirements of metal retention at clay mineral surfaces. Retention originates mainly from electrostatic interactions during cation exchange at low pH and chemical bonding in surface complexation and precipitation at neutral and high pH. Surface complexation can induce surface redox reactions and precipitation mechanisms including neoformation of clay mineral layered structures. In IADs, outer-sphere adsorption is the major retention mechanism of REE ions. By contrast, the use of clay minerals in pollution control relies on various mechanisms that can coexist, including cation exchange, surface complexation and nucleation growth. To more effectively leverage clay mineral–metal interactions in resource recovery and contaminant remediation, complex mechanisms such as surface precipitation and redox reactions must be better understood; for instance, by utilizing advances in quantum mechanical calculations, close combination between synchrotron and simulation techniques, and upscaling of molecular-level information in macroscopic thermokinetic predictive models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Renormalization group for nonminimal Φ 2 R couplings and gravitational contact interactions

Theories of scalars and gravity, with an Einstein-Hilbert term and nonminimal interactions, M 2 R / 2 - α Φ 2 R / 12 , have graviton exchange-induced contact interactions. These modify the renormalization group, leading to a discrepancy between the conventional calculations in the Jordan frame that ignore this effect (and are found to be incorrect), and the Einstein frame in which α does not exist. Thus, the calculation of quantum effects in the Jordan and Einstein frames does not generally commute with the transition from the Jordan to the Einstein frame. In the Einstein frame, though α is absent, for small steps in scale δ μ / μ infinitesimal contact terms ~ δ α are induced, that are then absorbed back into other couplings by the contact terms. This modifies the β -functions in the Einstein frame. In conclusion, we show how correct results can be obtained in a simple model by including this effect.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Monitoring Electron–Phonon Interactions in Lead Halide Perovskites Using Time-Resolved THz Spectroscopy

Lead halide perovskite semiconductors have low-frequency phonon modes within the lead halide sublattice and thus are considered to be soft. The soft lattice is considered to be important in defining their interesting optoelectronic properties. Electron-phonon coupling governs hot-carrier relaxation, carrier mobilities, carrier lifetimes, among other important electronic characteristics. Directly observing the interplay between free charge carriers and phonons can provide details on how phonons impact these properties (e.g., exciton populations and other collective modes). Here, we observe a delicate interplay among carriers, phonons, and excitons in mixed-cation and mixed-halide perovskite films by simultaneously resolving the contribution of charge carriers and phonons in time-resolved terahertz photoconductivity spectra. We are able to observe directly the increase in phonon population during carrier cooling and discuss how thermal equilibrium populations of carriers and phonons modulate the carrier transport properties, as well as reduce the population of carriers within band tails. We are also able to observe directly the formation of free charge carriers when excitons interact with phonons and dissociate and to describe how free carriers and exciton populations exchange through phonon interactions. Finally, we also time-resolve how the carriers are screened via the Coulomb interaction at low and room temperatures. Our studies shed light on how charge carriers interact with the low-energy phonons and discuss implications.

14 SOLAR ENERGY↗

DOE OSTI2021

Visualizing the Hidden Half: Plant-Microbe Interactions in the Rhizosphere

Plant roots and the associated rhizosphere constitute a dynamic environment that fosters numerous intra- and interkingdom interactions, including metabolite exchange between plants and soil mediated by root exudates and the rhizosphere microbiome. These interactions affect plant fitness and performance, soil health, and the belowground carbon budget.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Zero-range effective field theory for resonant wino dark matter. Part II. Coulomb resummation

Near a critical value of the wino mass where there is a zero-energy S-wave resonance at the neutral-wino-pair threshold, low-energy winos can be described by a zero-range effective field theory (ZREFT) in which the winos interact nonperturbatively through a contact interaction and charged winos also have electromagnetic interactions. At energies near the wino-pair thresholds, the Coulomb interaction from photon exchange between charged winos must also be treated nonperturbatively. The parameters of ZREFT can be determined by matching wino-wino scattering amplitudes calculated by solving the Schrödinger equation for winos interacting through a potential due to the exchange of electroweak gauge bosons. As a result with Coulomb resummation, ZREFT at leading order gives a good description of the low-energy two-body observables for winos.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗