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DOE OSTI2015

Vegetation controls on surface heat flux partitioning, and land-atmosphere coupling

Here, we provide observational evidence that land-atmosphere coupling is underestimated by a conventional metric defined by the correlation between soil moisture and surface evaporative fraction (latent heat flux normalized by the sum of sensible and latent heat flux). Land-atmosphere coupling is 3 times stronger when using leaf area index as a correlate of evaporative fraction instead of soil moisture, in the Southern Great Plains. The role of vegetation was confirmed using adjacent flux measurement sites having identical atmospheric forcing but different vegetation phenology. Transpiration makes the relationship between evaporative fraction and soil moisture nonlinear and gives the appearance of weak coupling when using linear soil moisture metrics. Regions of substantial coupling extend to semiarid and humid continental climates across the United States, in terms of correlations between vegetation metrics and evaporative fraction. The hydrological cycle is more tightly constrained by the land surface than previously inferred from soil moisture.

58 GEOSCIENCES↗

DOE OSTI2016

Land-atmosphere coupling and climate prediction over the U.S. Southern Great Plains

Biases in land-atmosphere coupling in climate models can contribute to climate prediction biases, but land models are rarely evaluated in the context of this coupling. Here, we tested land-atmosphere coupling and explored effects of land surface parameterizations on climate prediction in a single-column version of the National Center for Atmospheric Research Community Earth System Model (CESM1.2.2) and an off-line Community Land Model (CLM4.5). The correlation between leaf area index (LAI) and surface evaporative fraction (ratio of latent to total turbulent heat flux) was substantially underpredicted compared to observations in the U.S. Southern Great Plains, while the correlation between soil moisture and evaporative fraction was overpredicted by CLM4.5. To estimate the impacts of these errors on climate prediction, we modified CLM4.5 by prescribing observed LAI, increasing soil resistance to evaporation, increasing minimum stomatal conductance, and increasing leaf reflectance. The modifications improved the predicted soil moisture-evaporative fraction (EF) and LAI-EF correlations in off-line CLM4.5 and reduced the root-mean-square error in summer 2 m air temperature and precipitation in the coupled model. The modifications had the largest effect on prediction during a drought in summer 2006, when a warm bias in daytime 2 m air temperature was reduced from +6°C to a smaller cold bias of -1.3°C, and a corresponding dry bias in precipitation was reduced from -111 mm to -23 mm. The role of vegetation in droughts and heat waves is underpredicted in CESM1.2.2, and improvements in land surface models can improve prediction of climate extremes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Counterion Control and the Spectral Signatures of Polarons, Coupled Polarons, and Bipolarons in Doped P3HT Films

When an electron is removed from a conjugated polymer, such as poly(3-hexylthiophene-2,5-diyl) (P3HT), the remaining hole and associated change in the polymer backbone structure from aromatic to quinoidal are referred to as a polaron. Bipolarons are created by removing the unpaired electron from an already-oxidized polymer segment. In electrochemically-doped P3HT films, polarons, and bipolarons are readily observed, but in chemically-doped P3HT films, bipolarons rarely form. This is explained by studying the effects of counterion position on the formation of polarons, strongly coupled polarons, and bipolarons using both spectroscopic and X-ray diffraction experiments and time-dependent density functional theory calculations. The counterion positions control whether two polarons spin-pair to form a bipolaron or whether they strongly couple without spin-pairing are found. When two counterions lie close to the same polymer segment, bipolarons can form, with an absorption spectrum that is blueshifted from that of a single polaron. Otherwise, polarons at high concentrations do not spin-pair, but instead J-couple, leading to a redshifted absorption spectrum. The counterion location needed for bipolaron formation is accompanied by a loss of polymer crystallinity. Finally, these results explain the observed formation order of single polarons, coupled single polarons, and singlet bipolarons in electrochemically- and chemically-doped conjugated polymers.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Manipulating Spin–Lattice Coupling in Layered Magnetic Topological Insulator Heterostructure via Interface Engineering

Induced magnetic order in a topological insulator (TI) can be realized either by depositing magnetic adatoms on the surface of a TI or engineering the interface with epitaxial thin film or stacked assembly of 2D van der Waals (vdW) materials. Herein, the observation of spin-phonon coupling in the otherwise non-magnetic TI Bi 2 Te 3 is reported, due to the proximity of FePS 3 (an antiferromagnet (AFM), T N ≈ 120 K), in a vdW heterostructure framework. Temperature-dependent Raman spectroscopic studies reveal deviation from the usual phonon anharmonicity originated from spin-lattice coupling at the Bi 2 Te 3 /FePS 3 interface at/below 60 K in the peak position (self-energy) and linewidth (lifetime) of the characteristic phonon modes of Bi 2 Te 3 (106 and 138 cm –1 ) in the stacked heterostructure. The Ginzburg-Landau (GL) formalism, where the respective phonon frequencies of Bi 2 Te 3 couple to phonons of similar frequencies of FePS 3 in the AFM phase, is adopted to understand the origin of the hybrid magneto-elastic modes. At the same time, the reduction of characteristic TN of FePS 3 from 120 K in isolated flakes to 65 K in the heterostructure, possibly due to the interfacial strain, which leads to smaller Fe-S-Fe bond angles as corroborated by computational studies using density functional theory (DFT). Besides, inserting hexagonal boron nitride within Bi 2 Te 3 /FePS 3 stacking regains the anharmonicity in Bi 2 Te 3 . As a result, controlling interfacial spin-phonon coupling in stacked heterostructure can have potential application in surface code spin logic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Electrocatalytic CN Coupling: Advances in Urea Synthesis and Opportunities for Alternative Products

Urea is an essential fertilizer produced through the industrial synthesis of ammonia (NH 3 ) via the Haber–Bosch process, which contributes ≈1.2% of global annual CO 2 emissions. Electrocatalytic urea synthesis under ambient conditions via CN coupling from CO 2 and nitrogen species such as nitrate (NO 3 − ), nitrite (NO 2 − ), nitric oxide (NO), and nitrogen gas (N 2 ) has gained interest as a more sustainable route. However, challenges remain due to the unclear reaction pathways for urea formation, competing reactions, and the complexity of the resulting product matrix. This review highlights recent advances in catalyst design, urea quantification, and intermediate identification in the CN coupling reaction for electrocatalytic urea synthesis. Furthermore, this review explores future prospects for industrial CN coupling, considering potential nitrogen and carbon sources and examining alternative CN coupling products, such as amides and amines.

Chemistry↗

DOE OSTI2013

Coupled hydromechanical and electromagnetic disturbances in unsaturated porous materials

[1] A theory of cross-coupled flow equations in unsaturated soils is necessary to predict (1) electroosmotic flow with application to electroremediation and agriculture, (2) the electroseismic and the seismoelectric effects to develop new geophysical methods to characterize the vadose zone, and (3) the streaming current, which can be used to investigate remotely ground water flow in unsaturated conditions in the capillary water regime. To develop such a theory, the cross-coupled generalized Darcy and Ohm constitutive equations of transport are extended to unsaturated conditions. This model accounts for inertial effects and for the polarization of porous materials. Rather than using the zeta potential, like in conventional theories for the saturated case, the key parameter used here is the quasi-static volumetric charge density of the pore space, which can be directly computed from the quasi-static permeability. The apparent permeability entering Darcy’s law is also frequency dependent with a critical relaxation time that is, in turn, dependent on saturation. A decrease of saturation increases the associated relaxation frequency. The final form of the equations couples the Maxwell equations and a simplified form of two-fluid phases Biot theory accounting for water saturation. A generalized expression of the Richard equation is derived, accounting for the effect of the vibration of the skeleton during the passage of seismic waves and the electrical field. A new expression is obtained for the effective stress tensor. The model is tested against experimental data regarding the saturation and frequency dependence of the streaming potential coupling coefficient. The model is also adapted for two-phase flow conditions and a numerical application is shown for water flooding of a nonaqueous phase liquid (NAPL, oil) contaminated aquifer. Seismoelectric conversions are mostly taking place at the NAPL (oil)/water encroachment front and can be therefore used to remotely track the position of this front. This is not the case for other geophysical methods.

58 GEOSCIENCES↗

DOE OSTI2015

8D likelihood effective Higgs couplings extraction framework in h → 4ℓ

We present an overview of a comprehensive analysis framework aimed at performing direct extraction of all possible effective Higgs couplings to neutral electroweak gauge bosons in the decay to electrons and muons, the so called ‘golden channel’. Our framework is based primarily on a maximum likelihood method constructed from analytic expressions of the fully differential cross sections for h → 4l and for the dominant irreducible $ q\overline{q} $ → 4l background, where 4l = 2e2μ, 4e, 4μ. Detector effects are included by an explicit convolution of these analytic expressions with the appropriate transfer function over all center of mass variables. Utilizing the full set of observables, we construct an unbinned detector-level likelihood which is continuous in the effective couplings. We consider possible ZZ, Zγ, and γγ couplings simultaneously, allowing for general CP odd/even admixtures. A broad overview is given of how the convolution is performed and we discuss the principles and theoretical basis of the framework. This framework can be used in a variety of ways to study Higgs couplings in the golden channel using data obtained at the LHC and other future colliders.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Search for anomalous Wtb couplings and flavour-changing neutral currents in t-channel single top quark production in pp collisions at $\sqrt{s} =$ 7 and 8 TeV

Single top quark events produced in the t channel are used to set limits on anomalous Wtb couplings and to search for top quark flavour-changing neutral current (FCNC) interactions. The data taken with the CMS detector at the LHC in proton-proton collisions at $ \sqrt{s}=7 $ and 8 TeV correspond to integrated luminosities of 5.0 and 19.7 fb$^{−1}$, respectively. The analysis is performed using events with one muon and two or three jets. A Bayesian neural network technique is used to discriminate between the signal and backgrounds, which are observed to be consistent with the standard model prediction. The 95% confidence level (CL) exclusion limits on anomalous right-handed vector, and left- and right-handed tensor Wtb couplings are measured to be |f$_{V}^{R}$ | < 0.16, |f$_{T}^{L}$ | < 0.057, and − 0.049 < f$_{T}^{R}$ < 0.048, respectively. For the FCNC couplings κ$_{tug}$ and κ$_{tcg}$, the 95% CL upper limits on coupling strengths are |κ$_{tug}$|/Λ < 4.1 × 10$^{− 3}$ TeV$^{−1}$ and |κ$_{tcg}$|/Λ < 1.8 × 10$^{− 2}$ TeV$^{−1}$, where Λ is the scale for new physics, and correspond to upper limits on the branching fractions of 2.0 × 10$^{−5}$ and 4.1 × 10$^{−4}$ for the decays t → ug and t → cg, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Evolution of the mean jet shape and dijet asymmetry distribution of an ensemble of holographic jets in strongly coupled plasma

Some of the most important experimentally accessible probes of the quark- gluon plasma (QGP) produced in heavy ion collisions come from the analysis of how the shape and energy of sprays of energetic particles produced within a cone with a specified opening angle (jets) in a hard scattering are modified by their passage through the strongly coupled, liquid, QGP. We model an ensemble of back-to-back dijets for the purpose of gaining a qualitative understanding of how the shapes of the individual jets and the asymmetry in the energy of the pairs of jets in the ensemble are modified by their passage through an expanding cooling droplet of strongly coupled plasma, in the model in a holographic gauge theory that is dual to a 4+1-dimensional black-hole spacetime that is asymptotically anti-de Sitter (AdS). We build our model by constructing an ensemble of strings in the dual gravitational description of the gauge theory. We model QCD jets in vacuum using strings whose endpoints are moving “downward” into the gravitational bulk spacetime with some fixed small angle, an angle that represents the opening angle (ratio of jet mass to jet energy) that the QCD jet would have in vacuum. Such strings must be moving through the gravitational bulk at (close to) the speed of light; they must be (close to) null. This condition does not specify the energy distribution along the string, meaning that it does not specify the shape of the jet being modeled. We study the dynamics of strings that are initially not null and show that strings with a wide range of initial conditions rapidly accelerate and become null and, as they do, develop a similar distribution of their energy density. We use this distribution of the energy density along the string, choose an ensemble of strings whose opening angles and energies are distributed as in perturbative QCD, and show that we can then fix one of the two model parameters such that the mean jet shape for the jets in the ensemble that we have built matches that measured in proton-proton collisions reasonably well. This is a novel way for hybridizing relevant inputs from perturbative QCD and a strongly coupled holographic gauge theory in the service of modeling jets in QGP. We send our ensemble of strings through an expanding cooling droplet of strongly coupled plasma, choosing the second model parameter so as to get a reasonable value for $R$ $^{AA}_{jet}$, the suppression in the number of jets, and study how the mean jet shape and the dijet asymmetry are modified, comparing both to measurements from heavy ion collisions at the LHC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Predictions for boson-jet observables and fragmentation function ratios from a hybrid strong/weak coupling model for jet quenching

We have previously introduced a hybrid strong/weak coupling model for jet quenching in heavy ion collisions in which we describe the production and fragmentation of jets at weak coupling, using Pythia, and describe the rate at which each parton in the jet shower loses energy as it propagates through the strongly coupled plasma, dE/dx, using an expression computed holographically at strong coupling. The model has a single free parameter that we fit to a single experimental measurement. We then confront our model with experimental data on many other jet observables, focusing in this paper on boson-jet observables, finding that it provides a good description of present jet data. Next, we provide the predictions of our hybrid model for many measurements to come, including those for inclusive jet, dijet, photon-jet and Z-jet observables in heavy ion collisions with energy √s = 5 : 02 ATeV coming soon at the LHC. As the statistical uncertainties on near-future measurements of photon-jet observables are expected to be much smaller than those in present data, with about an order of magnitude more photon-jet events expected, predictions for these observables are particularly important. We find that most of our pre- and post-dictions do not depend sensitively on the form we choose for the rate of energy loss dE/dx of the partons in the shower. This gives our predictions considerable robustness. To better discriminate between possible forms for the rate of energy loss, though, we must turn to intrajet observables. Here, we focus on ratios of fragmentation functions. Finally, we close with a suggestion for a particular ratio, between the fragmentation functions of inclusive and associated jets with the same kinematics in the same collisions, which is particularly sensitive to the x- and E-dependence of dE/dx, and hence may be used to learn which mechanism of parton energy loss best describes the quenching of jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

The running coupling of 8 flavors and 3 colors

We compute the renormalized running coupling of SU(3) gauge theory coupled to N f = 8 flavors of massless fundamental Dirac fermions. The recently proposed finite volume gradient flow scheme is used. The calculations are performed at several lattice spacings allowing for a controlled continuum extrapolation. The results for the discrete β-function show that it is monotonic without any sign of a fixed point in the range of couplings we cover. Finally, as a cross check the continuum results are compared with the well-known perturbative continuum β-function for small values of the renormalized coupling and perfect agreement is found.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Search for resonant production of strongly coupled dark matter in proton-proton collisions at 13 TeV

The first collider search for dark matter arising from a strongly coupled hidden sector is presented and uses a data sample corresponding to 138 fb$^{-1}$, collected with the CMS detector at the CERN LHC, at $ \sqrt{s} $ = 13 TeV. The hidden sector is hypothesized to couple to the standard model (SM) via a heavy leptophobic Z' mediator produced as a resonance in proton-proton collisions. The mediator decay results in two “semivisible” jets, containing both visible matter and invisible dark matter. The final state therefore includes moderate missing energy aligned with one of the jets, a signature ignored by most dark matter searches. No structure in the dijet transverse mass spectra compatible with the signal is observed. Assuming the Z' boson has a universal coupling of 0.25 to the SM quarks, an inclusive search, relevant to any model that exhibits this kinematic behavior, excludes mediator masses of 1.5–4.0 TeV at 95% confidence level, depending on the other signal model parameters. To enhance the sensitivity of the search for this particular class of hidden sector models, a boosted decision tree (BDT) is trained using jet substructure variables to distinguish between semivisible jets and SM jets from background processes. When the BDT is employed to identify each jet in the dijet system as semivisible, the mediator mass exclusion increases to 5.1 TeV, for wider ranges of the other signal model parameters. These limits exclude a wide range of strongly coupled hidden sector models for the first time.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Higgs mass and unified gauge coupling in the NMSSM with vector matter

Here, we consider the NMSSM extended to include one vector-like family of quarks and leptons. If (some of) these vector-like matter particles, as the Higgs doublets, have Yukawa couplings to the singlet S that exceed unity at about the same scale Λ ≲ 10 3 TeV, this gives the order 40% enhancement of the tree level Higgs boson mass required in the MSSM to reach 125 GeV. It is conceivable that the Yukawa couplings to the singlet S, although naively blowing up close to Λ, will not spoil gauge coupling unification. In such a case the unified coupling α X could be interestingly led to a value not far from unity, thus providing a possible explanation for the number of generations. Also, the characteristic signal is an enhanced resonant production of neutral spin zero particles at LHC, that could even explain the putative diphoton resonance hinted by the recent LHC data at 750 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Beyond a = c : gravitational couplings to matter and the stress tensor OPE

We derive constraints on the operator product expansion of two stress tensors in conformal field theories (CFTs), both generic and holographic. We point out that in large N CFTs with a large gap to single-trace higher spin operators, the stress tensor sector is not only universal, but isolated: that is, < TTO > = 0 , where O ≠ T is a single-trace primary. We show that this follows from a suppression of < TTO > by powers of the higher spin gap, Δ gap , dual to the bulk mass scale of higher spin particles, and explain why < TTO > is a more sensitive probe of Δ gap than a – c in 4d CFTs. This result implies that, on the level of cubic couplings, the existence of a consistent truncation to Einstein gravity is a direct consequence of the absence of higher spins. By proving similar behavior for other couplings < TO 1 O 2 > where O i have spin s i ≤ 2, we are led to propose that 1/Δ gap is the CFT “dual” of an AdS derivative in a classical action. These results are derived by imposing unitarity on mixed systems of spinning four-point functions in the Regge limit. Using the same method, but without imposing a large gap, we derive new inequalities on these three-point couplings that are valid in any CFT. These are generalizations of the Hofman-Maldacena conformal collider bounds. By combining the collider bound on TT couplings to spin-2 operators with analyticity properties of CFT data, we argue that all three tensor structures of < TTT > in the free-field basis are nonzero in interacting CFTs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Electroweak baryogenesis from temperature-varying couplings

The fundamental couplings of the Standard Model are known to vary as a function of energy scale through the Renormalisation Group (RG), and have been measured at the electroweak scale at colliders. However, the variation of the couplings as a function of temperature need not be the same, raising the possibility that couplings in the early universe were not at the values predicted by RG evolution. We study how such temperature-variance of fundamental gauge couplings can aid the production of a baryon asymmetry in the universe through electroweak baryogenesis. We do so in the context of the Standard Model augmented by higher-dimensional operators up to dimension 6.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Strong coupling expansion of free energy and BPS Wilson loop in $$ \mathcal{N} $$ = 2 superconformal models with fundamental hypermultiplets

As a continuation of the study (in arXiv:2102.07696 and arXiv:2104.12625 ) of strong-coupling expansion of non-planar corrections in $ \mathcal{N} $ = 2 4d superconformal models we consider two special theories with gauge groups SU( N ) and Sp(2 N ). They contain N -independent numbers of hypermultiplets in rank 2 antisymmetric and fundamental representations and are planar-equivalent to the corresponding $ \mathcal{N} $ = 4 SYM theories. These $ \mathcal{N} $ = 2 theories can be realised on a system of N D3-branes with a finite number of D7-branes and O7-plane; the dual string theories should be particular orientifolds of AdS 5 × S 5 superstring. Starting with the localization matrix model representation for the $ \mathcal{N} $ = 2 partition function on S 4 we find exact differential relations between the 1 /N terms in the corresponding free energy F and the $ \frac{1}{2} $ -BPS Wilson loop expectation value $ \left\langle \mathcal{W}\right\rangle $ and also compute their large ’t Hooft coupling ( λ » 1) expansions. The structure of these expansions is different from the previously studied models without fundamental hypermultiplets. In the more tractable Sp(2 N ) case we find an exact resummed expression for the leading strong coupling terms at each order in the 1 /N expansion. We also determine the exponentially suppressed at large λ contributions to the non-planar corrections to F and $ \left\langle \mathcal{W}\right\rangle $ and comment on their resurgence properties. We discuss dual string theory interpretation of these strong coupling expansions.

1/N expansion↗

DOE OSTI2020

Probing the top Yukawa coupling at the LHC via associated production of single top and Higgs

We study Higgs boson production associated with single top or anti-top via t-channel weak boson exchange at the LHC. The process is an ideal probe of the top quark Yukawa coupling, because we can measure the relative phase of htt and hWW couplings, thanks to the significant interference between the two amplitudes. By choosing the emitted W momentum along the polar axis in the th ($\bar{t}h$) rest frame, we obtain the helicity amplitudes for all the contributing subprocesses analytically, with possible CP phase of the Yukawa coupling. We study the azimuthal asymmetry between the W emission and the Wb ($\bar{b}$) → t($\bar{t}$) h scattering planes, as well as several t and $\bar{t}$ polarization asymmetries as a signal of CP violating phase in the htt coupling. Both the azimuthal asymmetry and the polarization perpendicular to the scattering plane are found to have the opposite sign between the top and anti-top events. We identify the origin of the sign of asymmetries, and propose the possibility of direct CP violation test in pp collisions by comparing the top and anti-top polarization at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Interacting CFTs for all couplings: thermal versus entanglement entropy at large N

In this paper, I calculate the large N limit of marginal O(N) models with non-polynomial potentials in arbitrary odd dimensions d. This results in a new class of interacting pure conformal field theories (CFTs) in d = 3 + 4n for any n ϵ $\mathbb{Z}$ + . Similarly, in d = 3 + 4n I calculate the thermal entropy for all couplings on R 2+4n × S 1 for n = 0, 1, 2, 3. In 2+1 dimensions I find the strong-to-weak coupling ratio of the thermal entropy to be 4/5, matching recent results, and further extend this analysis to higher odd dimensions. Next, I calculated the vacuum entanglement entropy ${s}_{\textrm{EE}}^d$ on S d–2 for all couplings in arbitrary odd d in the large N limit. I find the vacuum entanglement entropy on S d–2 to be not only solvable but also constant for all couplings λ. Thus, in the large N limit, the vacuum entanglement entropy on S d–2 for odd d is constant for all λ, in contrast to the thermal entropy which is shown to also be monotonically decreasing with λ in d = 3 + 4n.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗