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DOE OSTI2018

Reversal of Increasing Tropical Ocean Hypoxia Trends With Sustained Climate Warming

Dissolved oxygen (O 2 ) is essential for the survival of marine animals. Climate change impacts on future oxygen distributions could modify species biogeography, trophic interactions, biodiversity, and biogeochemistry. The Coupled Model Intercomparison Project Phase 5 models predict a decreasing trend in marine O 2 over the 21st century. Here we show that this increasing hypoxia trend reverses in the tropics after 2100 in the Community Earth System Model forced by atmospheric CO 2 from the Representative Concentration Pathway 8.5 and Extended Concentration Pathway 8.5. In tropical intermediate waters between 200 and 1,000 m, the model predicts a steady decline of O 2 and an expansion of oxygen minimum zones (OMZs) during the 21st century. By 2150, however, the trend reverses with oxygen concentration increasing and OMZ volume shrinking through 2300. A novel five-box model approach in conjunction with output from the full Earth system model is used to separate the contributions of biological and physical processes to the trends in tropical oxygen. The tropical O 2 recovery is caused mainly by reductions in tropical biological export, coupled with a modest increase in ventilation after 2200. The time-evolving oxygen distribution impacts marine nitrogen cycling, with potentially important climate feedbacks.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2012

Principles of Product Quality Control of German Radioactive Waste Forms from the Reprocessing of Spent Fuel: Vitrification, Compaction and Numerical Simulation - 12529

The German product quality control is inter alia responsible for control of two radioactive waste forms of heat generating waste: a) homogeneous vitrified HLW and b) heterogeneous compacted hulls, end-pieces and technological metallic waste. In either case, significantly different metrology is employed at the site of the conditioning plant for the obligatory nuclide inventory declaration. To facilitate an independent evaluation and checking of the accompanying documentation numerical simulations are carried out. The physical and chemical properties of radioactive waste residues are used to assess the data consistency and uncertainty margins, as well as to predict the long-term behavior of the radioactive waste. This is relevant for repository acceptance and safety considerations. Our new numerical approach follows a bottom-up simulation starting from the burn-up behavior of the fuel elements in the reactor core. The output of these burn-up calculations is then coupled with a program that simulates the material separation in the subsequent dissolution and extraction processes normalized to the mass balance. Follow-up simulations of the separated reprocessing lines of a) the vitrification of highly-active liquid and b) the compaction of residual intermediate-active metallic hulls remaining after fuel pellets dissolution, end-pieces and technological waste, allows calculating expectation values for the various repository relevant properties of either waste stream. The principles of the German product quality control of radioactive waste residues from the spent fuel reprocessing have been introduced and explained. Namely, heat generating homogeneous vitrified HLW and heterogeneous compacted metallic MLW have been discussed. The advantages of a complementary numerical property simulation have been made clear and examples of benefits are presented. We have compiled a new program suite to calculate the physical and radio-chemical properties of common nuclear waste residues. The immediate benefit is the independent assessment of radio-active inventory declarations and much facilitated product quality control of waste residues that need to be returned to Germany and submitted to a German HLW-repository requirements. Wherever possible, internationally accepted standard programs are used and embedded. The innovative coupling of burn-up calculations (SCALE) with neutron and gamma transport codes (MCPN-X) allows an application in the world of virtual waste properties. If-then-else scenarios of hypothetical waste material compositions and distributions provide valuable information of long term nuclide property propagation under repository conditions over a very long time span. Benchmarking the program with real residue data demonstrates the power and remarkable accuracy of this numerical approach, boosting the reliability of the confidence aforementioned numerous applications, namely the proof tool set for on-the-spot production quality checking and data evaluation and independent verification. Moreover, using the numerical bottom-up approach helps to avoid the accumulation of fake activities that may gradually build up in a repository from the so-called conservative or penalizing nuclide inventory declarations. The radioactive waste properties and the hydrolytic and chemical stability can be predicted. The interaction with invasive chemicals can be assessed and propagation scenarios can be developed from reliable and sound data and HLW properties. Hence, the appropriate design of a future HLW repository can be based upon predictable and quality assured waste characteristics. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Cascade CO 2 electroreduction enables efficient carbonate-free production of ethylene

CO 2 electroreduction provides a route to convert waste emissions into chemicals such as ethylene (C 2 H 4 ). However, the direct transformation of CO 2 -to-C 2 H 4 suffers from CO 2 loss to carbonate, consuming up to 72% of energy input. A cascade approach—coupling a solid-oxide CO 2 -to-CO electrochemical cell (SOEC) with a CO-to-C 2 H 4 membrane electrode assembly (MEA)—would eliminate CO 2 loss to carbonate. However, this approach requires a CO-to-C 2 H 4 MEA with energy efficiency well beyond demonstrations to date. Focusing on the MEA, in this study we find that an N-tolyl substituted tetrahydro-bipyridine film improves the stabilization of key reaction intermediates, while an SSC ionomer enhances CO transport to the Cu surface, enabling a C 2 H 4 faradaic efficiency of 65% at 150 mA cm –2 for 110 h. Demonstrating a cascade SOEC-MEA approach, we achieve CO 2 -to-C 2 H 4 with a ~48% reduction in energy intensity compared with the direct route. We further reduce the energy intensity by coupling CO electroreduction (CORR) with glucose electrooxidation.

10 SYNTHETIC FUELS↗

DOE OSTI2023

Non-equilibrium low-temperature plasma-assisted combustion of iso-octane: Perturbing pyrolysis and oxidation kinetics

Here, in this study, a plasma-coupled flow reactor facility is used to examine the effects of non-equilibrium low-temperature plasmas on perturbing the pyrolysis and oxidation kinetics of iso-octane. Experiments were performed in highly dilute reactive mixtures of nitrogen, at near isothermal conditions for temperatures ranging from 523 K to 1203 K. Experiments cumulatively demonstrated enhanced chemical reactivity with the plasma for temperatures below 900 K, and a lowering of the hot-ignition temperature. Detailed kinetic insight was derived from a 0D plasma-coupled kinetic model, utilizing a constructed mechanism that combined both plasma-specific chemistry and the neutral combustion chemistry. For pyrolysis conditions, the model displayed relatively good agreement with fuel consumption and the formation of most intermediates compared to the experimental data, demonstrating the model is able to accurately predict primary radical formation from the plasma directly interacting with the fuel. Enhanced reactivity was attributed to collisional quenching of excited-states of N 2 with fuel, which led to efficient fuel fragmentation and enhancement of the H-radical flux. For oxidation conditions, the model displayed satisfactory agreement with the experiments. Model predictions were able to accurately predict fuel consumption and most intermediate speciation data for T > 800 K, but most discrepancies were towards T < 800 K in particular with oxygenated intermediates. In the presence of oxygen, plasma effects were predominantly spent on efficient enhancement of O- and H-radical fluxes, leading to further fuel fragmentation and initiation of both the OH- and HO 2 -radical pools. Subsequent reactivity of iso-octane was then dictated by the response of the temperature-dependent neutral chemistry. At low-temperatures (T = 643 K), enhanced fuel radicals and O 2 -additon chemistry lead to the formation of oxygenated species, while at intermediate temperatures (T = 843 K) net decrease in OH-radical reactivity led to an increase in hydrocarbon speciation. Near the self-ignition threshold (T = 1163 K), radicals generated by high-temperature branching reactions dominate the oxidation process and effectively ignition. This study ultimately demonstrated that the enhancement of radicals afforded by the plasma causes a deviation in known understanding of iso-octane kinetics in some regards and warrants future studies to reconcile these discrepancies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

Activity and Selectivity Control in CO 2 Electroreduction to Multicarbon Products over CuO x Catalysts via Electrolyte Design

The CO 2 electroreduction reaction (CO 2 RR) to chemicals and fuels is of both fundamental and practical significance, since it would lead to a more efficient storage of renewable energy while closing the carbon cycle. Here we report enhanced activity and selectivity for the CO 2 RR to multicarbon hydrocarbons and alcohols (~69% Faradaic efficiency and -45.5 mA cm –2 partial current density for C 2+ at -1.0 V vs RHE) over O 2 -plasma-activated Cu catalysts via electrolyte design. Increasing the size of the alkali-metal cations in the electrolyte, in combination with the presence of subsurface oxygen species which favor their adsorption, significantly improved C–C coupling on CuO x electrodes. The coexistence of Cs + and I – induced drastic restructuring of the CuO x surface, the formation of shaped particles containing stable CuI species, and a more favorable stabilization of the reaction intermediates and concomitant high C 2+ selectivity. This work, combining both experiment and density functional theory, provides insights into the active sites and reaction mechanism of oxide-derived Cu catalysts for the CO 2 RR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2010

Fusion of the {sup 9}Be+{sup 144}Sm System at Near Barrier Energies

We analyze the data for complete fusion of the {sup 9}Be+{sup 144}Sm system at near barrier energies by performing coupled channel calculations using a double-folding potential as the bare potential. We use a recently proposed new method of analysis by the introduction of dimensionless fusion functions. We observe enhancement of the fusion cross section at energies below the Coulomb barrier and suppression above the barrier.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

The stereo-dynamics of collisional autoionization of ammonia by helium and neon metastable excited atoms through molecular beam experiments

A combined analysis of both new (energy spectra of emitted electrons) and previously published (ionization cross sections) experimental data, measured under the same conditions and concerning electronically excited lighter noble gas –NH{sub 3} collisional autoionization processes, is carried out. Such an analysis, performed by exploiting a formulation of the full potential energy surface both in the real and imaginary parts, provides direct information on energetics, structure, and lifetime of the intermediate collision complex over all the configuration space. The marked anisotropy in the attraction of the real part, driving the approach of reagents, and the selective role of the imaginary component, associated to the charge transfer coupling between entrance and exit channels, suggests that reactive events occur almost exclusively in the molecular hemisphere containing the nitrogen lone pair. Crucial details on the stereo-dynamics of elementary collisional autoionization processes are then obtained, in which the open shell nature of the disclosed ionic core of metastable atom plays a crucial role. The same analysis also suggests that the strength of the attraction and the anisotropy of the interaction increases regularly along the series Ne{sup *}({sup 3}P), He{sup *}({sup 3}S), He{sup *}({sup 1}S)–NH{sub 3}. These findings can be ascribed to the strong rise of the metastable atom electronic polarizability (deformability) along the series. The obtained results can stimulate state of the art ab initio calculations focused on specific features of the transition state (energetics, structure, lifetime, etc.) which can be crucial for a further improvement of the adopted treatment and to better understand the nature of the leading interaction components which are the same responsible for the formation of the intermolecular halogen and hydrogen bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Crystal growth and quantum oscillations in the topological chiral semimetal CoSi

Here, we survey the electrical transport properties of single-crystalline, topological chiral semimetal CoSi grown via different methods. High-quality CoSi single crystals were found in the growth from a tellurium solution. The sample's high carrier mobility enables us to observe quantum oscillations (QOs) in its thermoelectrical signals. Our analysis of QOs reveals two spherical Fermi surfaces around the R point in its Brillouin zone corner. The extracted Berry phases of these electron orbits are consistent with the -2 chiral charge as reported in density functional theory (DFT) calculations. A detailed analysis of the QOs reveals that the spin-orbit-coupling-induced band splitting is less than 2 meV near the Fermi level, one order of magnitude smaller than our DFT calculation. We also report a large phonon-drag-induced Nernst effect in CoSi at intermediate temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Signatures of magnetic-field-driven quantum phase transitions in the entanglement entropy and spin dynamics of the Kitaev honeycomb model

The main question we address is how to probe the fractionalized excitations of a quantum spin liquid (QSL), for example, in the Kitaev honeycomb model. Here, by analyzing the energy spectrum and entanglement entropy, for antiferromagnetic couplings and a field along either [111] or [001], we find a gapless QSL phase sandwiched between the non-Abelian Kitaev QSL and polarized phases. Increasing the field strength towards the polarized limit destroys this intermediate QSL phase, resulting in a considerable reduction in the number of frequency modes and the emergence of a beating pattern in the local dynamical correlations, possibly observable in pump-probe experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Experimental Study of the 3 He and Neutron Spin Structure at Low Q 2 and The Upgrade of the JLab Polarized 3 He Target

In the scattering process off a nuclear or nucleon target, the Gerasimov-Drell-Hearn (GDH) sum rule for real photons (Q 2 =0 where Q 2 &equiv; -q 2 with q the photon's 4-momentum) relates static properties of the target particle's ground state to dynamic properties of all its excited states. On the other side of the Q 2 spectrum, the Bjorken sum rule holds in the Bjorken limit Q 2 → ∞. Bjorken sum rule relates the final structure functions of the proton and neutron to the nucleon axial coupling constant in weak decay. These two sum rules belong to domains where calculations are achievable but use different degrees of freedom: hadronic degrees of freedom at low Q 2 versus partonic degrees of freedom at intermediate Q 2 . Meanwhile, different methods have been used to connect the two sum rules at finite Q 2 values: Chiral Perturbation Theory is used to expand the GDH sum rule while Operator Product Expansion is used to expand the Bjorken sum rule. In recent decades, improvements in polarized beam and polarized target techniques have made it possible to test theoretical predictions in the intermediate Q 2 region. During the Jefferson Lab (JLab) Hall A E97110 experiment, a precise measurement of polarized cross sections was performed at 0.02 < Q 2 < 0.3 GeV 2 using a polarized 3 He target as an effective polarized neutron target. The measured data allowed us to test predictions of Chiral Perturbation Theory at very low Q 2 . Furthermore, an extrapolation to the real photon point Q 2 =0 tests the GDH sum rule on the neutron. In order to reach the small angles necessary for the low Q 2 range, a new septum magnet was installed in Hall A for this experiment. Unfortunately, the magnet was mis-wired during initial running. There were therefore two periods for this experiment: the first period had the defective magnet due to mis-wiring; while in the second period, the magnet had been fixed and was working properly. The cross sections and the asymmetries for the first period must be extracted using a difficult and unusual method employing focal plane variables in the spectrometer. In the work described in this thesis, the target-plane and focal-plane method will be established first and confirmed by elastic scattering cross section measurements from carbon foil and 3 He targets. Cross sections and asymmetries of inelastic scattering were then extracted using the same method, which constitute the main physics results of this thesis. Preliminary results on ITT , the integral of the polarized cross section, were also extracted and are presented in this thesis. In addition to the data analysis of E97110, this thesis includes instrumentation work performed on the polarized 3 He target at JLab. For the 12 GeV program of JLab, the polarized 3 He target is being upgraded to satisfy new experimental requirements. The new target is a convection-based cell with two transfer tubes rather than a single transfer tube as in the former 6 GeV design. The first stage of the target upgrade aims to produce a 40 cm long, 10 amg target that can withstand 30 μA of electron beam current with an in-beam polarization of 55%, doubling the figure-of-merit from the 6 GeV time. Several studies were conducted at the Test Lab of JLab on the new convection cell. Work and improvement done on the Pulse Nuclear Magnetic Resonance (NMR) polarimetry and its test results will be presented. As this thesis is written, the target is being installed in Hall C of JLab in preparation for a 6-month long running from November 2019 to May 2020.

Ton, Nguyen↗

DOE OSTI2015

Organocatalytic Upgrading of Furfural and 5-Hydroxymethyl Furfural to C 10 and C 12 Furoins with Quantitative Yield and Atom-Efficiency

There is increasing interest in the upgrading of C 5 furfural (FF) and C 6 5-hydroxymethyl furfural (HMF) into C 10 and C 12 furoins as higher energy-density intermediates for renewable chemicals, materials, and biofuels. This work utilizes the organocatalytic approach, using the in situ generated N,S-heterocyclic carbene catalyst derived from thiazolium ionic liquids (ILs), to achieve highly efficient self-coupling reactions of FF and HMF. Specifically, variations of the thiazolium IL structure have led to the most active and efficient catalyst system of the current series, which is derived from a new thiazolium IL carrying the electron-donating acetate group at the 5-ring position. For FF coupling by this IL (0.1 mol %, 60 °C, 1 h), when combined with Et 3 N, furoin was obtained in >99% yield. A 97% yield of the C 12 furoin was also achieved from the HMF coupling by this catalyst system (10 mol % loading, 120 °C, 3 h). On the other hand, the thiazolium IL bearing the electron-withdrawing group at the 5-ring position is the least active and efficient catalyst. The mechanistic aspects of the coupling reaction by the thiazolium catalyst system have also been examined and a mechanism has been proposed.

09 BIOMASS FUELS↗

NASA NTRS2004

Long Period Variations in Tidal and Librational Forcing of Europa

The gravitational field of Jupiter exerts a profound influence on the energy balance, thermal evolution, and stress regime of Europa. It widely appreciated that dissipation associated with the spheroidal tidal deformation is a major source of heat. Another possibly important source of dissipation is the toroidal deformation field associated with forced librations. Both tidal and librational deformations depend on the distance and direction Jupiter, as seen from Europa. These quantities vary with time as a result of the finite values of orbital eccentricity and spin pole obliquity, though the obliquity effects have been ignored in most previous studies. Variations in eccentricity and obliquity of the Galilean satellites occur on a very wide range of time scales, as angular momentum is exchanged among the orbital and rotational components of the coupled system. The orbital periods are only a few days in length, and the secular changes in orbital period associated with tidal and librational dissipation have characteristic time scales of 10-9 years or longer. On intermediate time scales, the satellites perturb each other, and the Sun and Saturn make additional contributions. The present values of satellite orbital inclinations and obliquities are not particularly representative their respective longer term variations. As a result, the tidal stress and dissipation regimes at present may not provide adequate explanation of the sources of surface features seen on the satellites.

Bills, Bruce G.↗

DOE OSTI2022

What Is the Right Level of Activation of a High-Spin {FeNO} 7 Complex to Enable Direct N–N Coupling? Mechanistic Insight into Flavodiiron NO Reductases

Flavodiiron nitric oxide reductases (FNORs), found in pathogenic bacteria, are capable of reducing nitric oxide (NO) to nitrous oxide (N 2 O) to detoxify NO released by the human immune system. Previously, we reported the first FNOR model system that mediates direct NO reduction (Dong, H. T.; et al. J. Am. Chem. Soc. 2018, 140, 13429-13440), but no intermediate of the reaction could be characterized. Here, we present a new set of model complexes that, depending on the ligand substitution, can either mediate direct NO reduction or stabilize a highly activated high-spin (hs) {FeNO} 7 complex, the first intermediate of the reaction. The precursors, [{Fe II (MPA-(RPhO) 2 )} 2 ] (1, R = H and 2, R = t Bu, Me), were prepared first and fully characterized. Complex 1 (without steric protection) directly reduces NO to N 2 O almost quantitatively, which constitutes only the second example of this reaction in model systems. Contrarily, the reaction of sterically protected 2 with NO forms the stable mononitrosyl complex 3, which shows one of the lowest N-O stretching frequencies (1689 cm -1 ) observed so far for a mononuclear hs-{FeNO} 7 complex. Here this study confirms that an N-O stretch & LE;1700 cm -1 represents the appropriate level of activation of the FeNO unit to enable direct NO reduction. The higher activation level of these hs-{FeNO} 7 complexes required for NO reduction compared to those formed in FNORs emphasizes the importance of hydrogen bonding residues in the active sites of FNORs to activate the bound NO ligands for direct N-N coupling and N2O formation. The implications of these results for FNORs are further discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Fourier-transform spectroscopy and deperturbation analysis of the spin-orbit coupled A{sup 1}Σ{sup +} and b{sup 3}Π states of KRb

Fourier-transform A{sup 1}Σ{sup +} − b{sup 3}Π → X{sup 1}Σ{sup +} laser-induced fluorescence spectra were recorded for the natural mixture of {sup 39,41}K{sup 85,87}Rb isotopologues produced in a heatpipe oven. Overall 4200 rovibronic term values of the spin-orbit coupled A{sup 1}Σ{sup +} and b{sup 3}Π states were determined with an uncertainty of about 0.01 cm{sup −1} in the energy range [10 850, 14 200] cm{sup −1} covering rotational quantum numbers J′ ∈ [3, 280]. Direct deperturbation analysis of the A ∼ b complex performed within the framework of the A{sup 1}Σ{sup +} ∼ b{sup 3}Π{sub Ω=0,1,2} coupled-channel approach reproduced experimental data with a standard deviation of 0.004 cm{sup −1}. Initial parameters of the internuclear potentials and spin-orbit coupling functions along with the relevant transition dipole moments were obtained by performing the quasi-relativistic electronic structure calculations. The mass-invariant molecular parameters obtained from the fit were used to predict energy and radiative properties of the A ∼ b complex for low J levels of {sup 39}K{sup 85}Rb as well as for {sup 41}K{sup 87}Rb isotopologues, allowing us to identify the most reasonable candidates for the stimulated Raman transitions between the initial uppermost vibrational levels of the a{sup 3}Σ{sup +} and X{sup 1}Σ{sup +} states, the intermediate levels of the A ∼ b complex, and the lowest absolute ground X{sup 1}Σ{sup +}(v = 0, J = 0) state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

We present a general formulation of analytic nuclear gradients for the coupled-cluster with single and double substitution (CCSD) and equation-of-motion (EOM) CCSD energies computed using Cholesky decomposition (CD) representations of the electron repulsion integrals. By rewriting the correlated energy and response equations such that the storage of the largest four-index intermediates is eliminated, CD leads to a significant reduction in disk storage requirements, reduced I/O penalties, and an improved parallel performance. CD thus extends the scope of the systems that can be treated by (EOM-)CCSD methods, although analytic gradients in the framework of CD are needed to extend the applicability of (EOM-)CCSD methods in the context of geometry optimizations. This paper presents a formulation of analytic (EOM-)CCSD gradient within the CD framework and reports on the salient details of the corresponding implementation. The accuracy and the capabilities of analytic CD-based (EOM-)CCSD gradients are illustrated by benchmark calculations and several illustrative examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples

In the last couple of decades, the massive computational power provided by the most modern supercomputers has resulted in simulation of higher order computational chem- istry methods, previously considered intractable. As the system sizes continue to increase, computational chemistry domain continues to escalate this trend using parallel comput- ing with programming models such as Message Passing Interface (MPI) and Partitioned Global Address Space (PGAS) programming models such as Global Arrays. The ever increasing scale of these supercomputers comes at a cost of reduced mean time between failures, currently in the order of days, and projected to be in the order of hours for up- coming extreme scale systems. While traditional disk based checkpointing methods are ubiquitous for storing intermediate solutions, they suffer from high overhead of writing and recovering from checkpoints. In practice, checkpointing itself often brings the system down. Clearly, methods beyond checkpointing are imperative to handling the aggravating issue of reducing MTBF. In this paper, we address this challenge by designing and im- plementing an efficient fault tolerant version of coupled cluster method with NWChem, using in memory data redundancy. We present the challenges associated with our de- sign including efficient data storage model, maintenance of at least one consistent data copy and the recovery process. Our performance evaluation without faults shows that the current design exhibits negligible overhead. In the presence of a fault, the proposed design incurs negligible overhead in comparison to the state of the art implementation without faults.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Updated constraints from electric dipole moments in the MSSM with R-parity violation

We revisit the electric dipole moments (EDMs) of quarks and leptons in the Minimal Supersymmetric Standard Model (MSSM) with trilinear R-parity violation (RPV). In this framework, EDMs are induced at the two-loop level via RPV interactions. We perform a comprehensive recalculation of several classes of Barr-Zee type diagrams in a general Rξ gauge. While we find general agreement with previous analytic results in the literature, our work provides a valuable independent cross-check of the complicated calculations. We also point out some subtleties in the intermediate steps and in the choice of the flavor basis for the numerical evaluation of the expressions. By confronting the theoretical predictions with the latest experimental limits on EDMs, we derive updated constraints on combinations of RPV couplings. We highlight an approximate, testable correlation between the proton and neutron EDM that emerges within the considered class of RPV models, offering a distinctive signature for future EDM experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

Modulation and splitting of three-body radiative heat flux via graphene/SiC core-shell nanoparticles

Here, we theoretically demonstrate the modulation and splitting of radiative heat flux in a three-body system consisting of graphene/SiC core-shell (GSCS) nanoparticles on the basis of their highly tunable polarizabilities, which play a dominant role in the coupling of localized surface resonance. The excitation of multiple photon tunneling modes enables the radiative heat transfer to be controlled in different scenarios. Using the dependence of photon tunneling on the Fermi level and radius of the intermediate GSCS nanoparticle, such a many-body system not only holds the potential to be a near-field thermal modulator with a thermal modulation ratio greater than 40, but also allows the heat splitting effect with the ratio over 99 when the intermediate particle becomes the hot source. This work may facilitate dynamical thermal management in a many-body system, and can also benefit the plasmonics community in the near future.

42 ENGINEERING↗