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Dielectron production in central Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02TeV

The first measurement of the 𝑒 + ⁢𝑒 − pair production at midrapidity and low invariant mass in central Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV at the Large Hadron Collider is presented. The yield of 𝑒 + ⁢𝑒 − pairs is compared with a cocktail of expected hadronic decay contributions in the invariant mass (𝑚𝑒⁢𝑒) and pair transverse momentum (𝑝 T,𝑒⁢𝑒 ) ranges 𝑚 𝑒⁢𝑒 < 3.5 GeV/𝑐 2 and 𝑝 T,𝑒⁢𝑒 < 8 GeV/𝑐. For 0.18 < 𝑚 𝑒⁢𝑒 < 0.5 GeV/𝑐 2 the ratio of data to the cocktail of hadronic contributions amounts to 1.40 ± 0.11⁢(stat.) ± 0.23 ⁢(syst.) ± 0.16⁢ (cocktail) and 1.42 ± 0.11⁢ (stat.) ± 0.23 (syst.)$^{+0.24}_{−0.29}$ ⁢(cocktail), including or not including medium effects in the estimation of the heavy-flavor background, respectively. It is consistent with predictions from two different models for an additional contribution of thermal 𝑒+⁢𝑒− pairs from the hadronic and partonic phases. In the intermediate-mass range (1.2 < 𝑚 𝑒⁢𝑒 < 2.6 GeV/𝑐 2 ), the pair transverse impact parameter of the 𝑒 + ⁢𝑒 − pairs (DCA𝑒⁢𝑒, where “DCA” denotes “distance of closest approach”) is used for the first time in Pb-Pb collisions to separate displaced dielectrons from heavy-flavor hadron decays from a possible (thermal) contribution produced at the interaction point. The data are consistent with a suppression of 𝑒 + ⁢𝑒 − pairs from $𝑐\bar{𝑐}$ and an additional prompt component. Finally, the first direct-photon measurement in the 10% most central Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV is reported via the study of virtual direct photons in the transverse momentum range 1 < 𝑝 T < 5 GeV/𝑐. A model including prompt photons, as well as photons from the preequilibrium and fluid-dynamic phases, can reproduce the result, while being at the upper edge of the data uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A Sustainable Approach to Decision-Making in CCUS Systems

This study proposes a methodology for operational decision-making leading to the sustainability CO 2 -EOR systems. The methodology is a simple, yet comprehensive, integration of environmental and economic carbon capture, utilization and storage (CCUS) performance. Understanding the interplay between the environmental and economic conditions allows the EOR operator to manage the CO 2 -EOR flood so it remains within the limits of carbon balance neutrality and favorable economics under given prices and costs. The environmental performance and the main operational inputs (fluid production, CO 2 injection, and purchase requirements) were taken from a dynamic carbon Life Cycle Assessment (LCA) study previously performed for a CO 2 -EOR site in Cranfield, Mississippi. The LCA study accounts for greenhouse gases (GHG) emissions within a gate-to-grave CCUS system boundary, considering four different CO 2 injection strategies and four gas separation processes. The economic performance assessment was made through a marginalist analysis (Marginalist Production Theory), which determines important technical and economic relations through basic differential calculus derived from production, cost, and income functions. This method allows to define the operational economic optimum (optimum profit). The assessment considers four CO 2 price scenarios and uses World Bank estimated oil prices. In a first step of the proposed methodology, environmental limits of the operation are estimated. These limits are then compared with operative maximum productivity as well as with the economic optimum. According to the methodology, the EOR operation is sustainable as long as the environmental optimum is greater, or lasts longer, than the economic optimum along the project’s life. Results show that for this operation and assumed parameters, CO 2 -EOR could be classified as a sustainable activity depending on the operator’s strategic decision-making. In the case study, all injection strategies reach the environmental optimum after maximum productivity is reached. As a result, only two strategies (continuous gas injection and water alternating gas) find their economic optimum within the environmental limits, fulfilling the defined necessary and sufficient condition for CCUS sustainability.

02 PETROLEUM↗

Photometry of Outer Solar System Objects from the Dark Energy Survey. II. A Joint Analysis of Trans-Neptunian Absolute Magnitudes, Colors, Light Curves and Dynamics

For the 696 trans-Neptunian objects (TNOs) with absolute magnitudes 5.5 < H r < 8.2 detected in the Dark Energy Survey, we characterize the relationships between their dynamical state and physical properties—namely H r , indicating size; colors, indicating surface composition; and flux variation semiamplitude A, indicating asphericity and surface inhomogeneity. We seek “birth” physical distributions that can recreate these parameters in every dynamical class. We show that the observed colors of these TNOs are consistent with two Gaussian distributions in griz space, “near-infrared bright” (NIRB) and “near-infrared faint” (NIRF), presumably an inner and outer birth population, respectively. We find a model in which both the NIRB and NIRF H r and A distributions are independent of current dynamical states, supporting their assignment as birth populations. All objects are consistent with a common rolling p(H r ), but NIRF objects are significantly more variable. Cold classicals (CCs) are purely NIRF, while hot classical (HC), scattered, and detached TNOs are consistent with ≈ 70% NIRB and the resonance NIRB fractions show significant variation. The NIRB components of the HCs and of some resonances have broader inclination distributions than the NIRFs, i.e. their current dynamics retains information about birth location. We find evidence for radial stratification within the birth NIRB population, in that HC NIRBs are on average redder than detached or scattered NIRBs; a similar effect distinguishes CCs from other NIRFs. We estimate total object counts and masses of each class within our H r range. These results will strongly constrain models of the outer solar system.

79 ASTRONOMY AND ASTROPHYSICS↗

Estimating ionization states and continuum lowering from ab initio path integral Monte Carlo simulations for warm dense hydrogen

Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under these conditions, but can be difficult to diagnose since experimental campaigns are limited and often require model-dependent analysis. This is especially true for hydrogen, which has a comparably low scattering cross section, making high-quality data particularly difficult to obtain. Consequently, building equation of state tables often relies on simulations in combination with untested approximations to extract properties from experiments. Here, we investigate an approach for extracting the ionization potential depression and ionization degree—quantities which are otherwise not directly accessible from the physical model—from first-principles path integral Monte Carlo (PIMC) simulations utilizing a chemical model. In contrast to experimental measurements, where noise and nonequilibrium effects add to the uncertainty of the inferred parameters, PIMC simulations provide a clean signal with well-defined thermodynamic conditions. Comparisons against commonly used models show a qualitative agreement, but we find deviations primarily for the high-density and high-temperature cases. We also demonstrate the decreasing sensitivity of the dynamic structure factor with respect to both ionization and continuum lowering for increasing scattering angles in x-ray Thomson scattering experiments. Our work has important implications for the design of future experiments, but also offers qualitative understanding of structure factors and the imaginary-time correlation function obtained from first-principles quantum Monte Carlo simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Bayesian Parameter Estimation of the k-ω Shear Stress Transport Model for Accurate Simulations of Impinging-Jet Heat Transfer

Given the lack of fusion-relevant component test facilities, current estimates of the thermo-fluid performance of plasma-facing components are based for the most part on numerical simulations. A major source of uncertainty in these simulations is the semiempirical turbulence (closure) models for the Reynolds stresses appearing in the governing Reynolds-averaged Navier-Stokes equations, which involve a set of constants that depend upon the flow. The objective of this study is to evaluate Bayesian parameter estimation of turbulence closure constants in ANSYS Fluent to model heat transfer in impinging jets. The Bayesian statistical calibration produces a probability distribution for these constants from experimental data; the maximum a posteriori estimates are then taken to be the calibrated constants, or parameters. The turbulence model constants are calibrated using an experimental study of a submerged jet of air impinging on a flat heated surface at Reynolds numbers Re = O(10 4 ) and impingement distance in jet diameters H/d = 2. Numerical predictions using the calibrated model parameters are then compared with those generated using the default constants. Predictions obtained with model parameters calibrated on datasets of two different sizes are compared to evaluate the effect of the number of calibration samples. Lastly, the extrapolative ability of the calibrated model is examined by predictions at a Re beyond the calibration values.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A simple method for simulating wind profiles in the boundary layer of tropical cyclones

A method to simulate characteristics of wind speed in the boundary layer of tropical cyclones in an idealized manner is developed and evaluated. The method can be used in a single-column modelling set-up with a planetary boundary-layer parametrization, or within large-eddy simulations (LES). The key step is to include terms in the horizontal velocity equations representing advection and centrifugal acceleration in tropical cyclones that occurs on scales larger than the domain size. Compared to other recently developed methods, which require two input parameters (a reference wind speed, and radius from the centre of a tropical cyclone) this new method also requires a third input parameter: the radial gradient of reference wind speed. With the new method, simulated wind profiles are similar to composite profiles from dropsonde observations; in contrast, a classic Ekman-type method tends to overpredict inflow-layer depth and magnitude, and two recently developed methods for tropical cyclone environments tend to overpredict near-surface wind speed. When used in LES, the new technique produces vertical profiles of total turbulent stress and estimated eddy viscosity that are similar to values determined from low-level aircraft flights in tropical cyclones. Lastly, temporal spectra from LES produce an inertial subrange for frequencies ≳0.1 Hz, but only when the horizontal grid spacing ≲20 m.

17 WIND ENERGY↗

Quantitative agreement between dynamical rocking curves in ultrafast electron diffraction for x-ray lasers

Electron diffraction through a thin patterned silicon membrane can be used to create complex spatial modulations in electron distributions. By precisely varying parameters such as crystallographic orientation and wafer thickness, the intensity of reflections in the diffraction plane can be controlled and by placing an aperture to block all but one spot, we can form an image with different parts of the patterned membrane, as is done for bright-field imaging in microscopy. The patterned electron beams can then be used to control phase and amplitude of subsequent x-ray emission, enabling novel coherent x-ray methods. Furthermore, the electrons themselves can also be used for femtosecond time resolved diffraction and microscopy. As a first step toward patterned beams, we demonstrate experimentally and through simulation the ability to accurately predict and control diffraction spot intensities. We simulate MeV transmission electron diffraction patterns using the multislice method for various crystallographic orientations of a single crystal Si(001) membrane near beam normal. The resulting intensity maps of the Bragg reflections are compared to experimental results obtained at the Accelerator Structure Test Area Ultrafast Electron Diffraction (ASTA UED) facility at SLAC. Furthermore, the fraction of inelastic and elastic scattering of the initial charge is estimated along with the absorption of the membrane to determine the contrast that would be seen in a patterned version of the Si(001) membrane.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The Next Generation Virgo Cluster Survey. V. modeling the dynamics of M87 with the made-to-measure method

We study the dynamics of the giant elliptical galaxy M87 from the central to the outermost regions with the made-to-measure (M2M) method. We use a new catalog of 922 globular cluster line-of-sight velocities extending to a projected radius of 180 kpc (equivalent to 25 M87 effective radii), and SAURON integral field unit data within the central 2.4 kpc. There are 263 globular clusters, mainly located beyond 40 kpc, newly observed by the Next Generation Virgo Survey. For the M2M modeling, the gravitational potential is taken as a combination of a luminous matter potential with a constant stellar mass-to-light ratio and a dark matter potential modeled as a logarithmic potential. Our best-fit dynamical model returns a stellar mass-to-light ratio in the I band of M/L{sub I} = 6.0 ± 0.3 M{sub ⊙} L{sub ⊙}{sup −1} with a dark matter potential scale velocity of 591 ± 50 km s{sup –1} and scale radius of 42 ± 10 kpc. We determine the total mass of M87 within 180 kpc to be (1.5 ± 0.2) × 10{sup 13} M {sub ☉}. The mass within 40 kpc is smaller than previous estimates determined using globular cluster kinematics that did not extend beyond ∼45 kpc. With our new globular cluster velocities at much larger radii, we see that globular clusters around 40 kpc show an anomalously large velocity dispersion which affected previous results. The mass we derive is in good agreement with that inferred from ROSAT X-ray observation out to 180 kpc. Within 30 kpc our mass is also consistent with that inferred from Chandra and XMM-Newton X-ray observations, while within 120 kpc it is about 20% smaller. The model velocity dispersion anisotropy β parameter for the globular clusters in M87 is small, varying from –0.2 at the center to 0.2 at ∼40 kpc, and gradually decreasing to zero at ∼120 kpc.

79 ASTRONOMY AND ASTROPHYSICS↗

Repulsive Tomonaga-Luttinger liquid in the quasi-one-dimensional alternating spin-$\frac{1}{2}$ antiferromagnet NaVOPO 4

Here, we probe the magnetic field-induced Tomonaga-Luttinger liquid (TLL) state in the bond-alternating spin1/2 antiferromagnetic (AFM) chain compound NaVOPO 4 using thermodynamic as well as local μSR and 31 P NMR probes down to mK temperatures in magnetic fields up to 14 T. The μSR and NMR relaxation rates in the gapless TLL regime decay slowly following characteristic power-law behavior, enabling us to directly determine the interaction parameter K as a function of the magnetic field. These estimates are crosschecked using magnetization and specific heat data. The field-dependent K lies in the range of 0.4 < K < 1 and indicates the repulsive nature of interactions between the spinless fermions, in line with the theoretical predictions. This renders NaVOPO 4 the first experimental realization of TLL with repulsive fermionic interactions in hitherto studied S = 1/2 bond-alternating AFM-AFM chain compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Using field observations to inform thermal hydrology models of permafrost dynamics with ATS (v0.83)

Climate change is profoundly transforming the carbon-rich Arctic tundra landscape, potentially moving it from a carbon sink to a carbon source by increasing the thickness of soil that thaws on a seasonal basis. However, the modeling capability and precise parameterizations of the physical characteristics needed to estimate projected active layer thickness (ALT) are limited in Earth System Models (ESMs). In particular, discrepancies in spatial scale between field measurements and Earth System Models challenge validation and parameterization of hydrothermal models. A recently developed surface/subsurface model for permafrost thermal hydrology, the Advanced Terrestrial Simulator (ATS), is used in combination with field measurements to calibrate and identify fine scale controls of ALT in ice wedge polygon tundra in Barrow, Alaska. An iterative model refinement procedure that cycles between borehole temperature and snow cover measurements and simulations functions to evaluate and parameterize different model processes necessary to simulate freeze/thaw processes and ALT formation. After model refinement and calibration, reasonable matches between simulated and measured soil temperatures are obtained, with the largest errors occurring during early summer above ice wedges (e.g. troughs). The results suggest that properly constructed and calibrated one-dimensional thermal hydrology models have the potential to provide reasonable representation of the subsurface thermal response and can be used to infer model input parameters and process representations. The models for soil thermal conductivity and snow distribution were found to be the most sensitive process representations. However, information on lateral flow and snowpack evolution might be needed to constrain model representations of surface hydrology and snow depth.

54 ENVIRONMENTAL SCIENCES↗

The Atacama Cosmology Telescope: Sunyaev-Zel'dovich selected galaxy clusters at 148 GHz from three seasons of data

We present a catalog of 68 galaxy clusters, of which 19 are new discoveries, detected via the Sunyaev-Zel'dovich effect (SZ) at 148 GHz in the Atacama Cosmology Telescope (ACT) survey on the celestial equator. With this addition, the ACT collaboration has reported a total of 91 optically confirmed, SZ detected clusters. The 504 square degree survey region includes 270 square degrees of overlap with SDSS Stripe 82, permitting the confirmation of SZ cluster candidates in deep archival optical data. The subsample of 48 clusters within Stripe 82 is estimated to be 90% complete for M{sub 500c} > 4.5 × 10{sup 14}M{sub s}un and redshifts 0.15 < z < 0.8. While a full suite of matched filters is used to detect the clusters, the sample is studied further through a ''Profile Based Amplitude Analysis'' using a statistic derived from a single filter at a fixed θ{sub 500} = 5.'9 angular scale. This new approach incorporates the cluster redshift along with prior information on the cluster pressure profile to fix the relationship between the cluster characteristic size (R{sub 500}) and the integrated Compton parameter (Y{sub 500}). We adopt a one-parameter family of ''Universal Pressure Profiles'' (UPP) with associated scaling laws, derived from X-ray measurements of nearby clusters, as a baseline model. Three additional models of cluster physics are used to investigate a range of scaling relations beyond the UPP prescription. Assuming a concordance cosmology, the UPP scalings are found to be nearly identical to an adiabatic model, while a model incorporating non-thermal pressure better matches dynamical mass measurements and masses from the South Pole Telescope. A high signal to noise ratio subsample of 15 ACT clusters with complete optical follow-up is used to obtain cosmological constraints. We demonstrate, using fixed scaling relations, how the constraints depend on the assumed gas model if only SZ measurements are used, and show that constraints from SZ data are limited by uncertainty in the scaling relation parameters rather than sample size or measurement uncertainty. We next add in seven clusters from the ACT Southern survey, including their dynamical mass measurements, which are based on galaxy velocity dispersions and thus are independent of the gas physics. In combination with WMAP7 these data simultaneously constrain the scaling relation and cosmological parameters, yielding 68% confidence ranges described by σ{sub 8} = 0.829 ± 0.024 and Ω{sub m} = 0.292 ± 0.025.. We consider these results in the context of constraints from CMB and other cluster studies. The constraints arise mainly due to the inclusion of the dynamical mass information and do not require strong priors on the SZ scaling relation parameters. The results include marginalization over a 15% bias in dynamical masses relative to the true halo mass. In an extension to ΛCDM that incorporates non-zero neutrino mass density, we combine our data with WMAP7, Baryon Acoustic Oscillation data, and Hubble constant measurements to constrain the sum of the neutrino mass species to be Σ{sub ν}m{sub ν} < 0.29 eV (95% confidence limit)

79 ASTRONOMY AND ASTROPHYSICS↗

Physics and technology considerations for the deuterium–tritium fuel cycle and conditions for tritium fuel self sufficiency

The tritium aspects of the DT fuel cycle embody some of the most challenging feasibility and attractiveness issues in the development of fusion systems. The review and analyses in this paper provide important information to understand and quantify these challenges and to define the phase space of plasma physics and fusion technology parameters and features that must guide a serious R&D in the world fusion program. We focus in particular on components, issues and R&D necessary to satisfy three 'principal requirements': (1) achieving tritium self-sufficiency within the fusion system, (2) providing a tritium inventory for the initial start-up of a fusion facility, and (3) managing the safety and biological hazards of tritium. A primary conclusion is that the physics and technology state-of-the-art will not enable DEMO and future power plants to satisfy these principal requirements. We quantify goals and define specific areas and ideas for physics and technology R&D to meet these requirements. A powerful fuel cycle dynamics model was developed to calculate time-dependent tritium inventories and flow rates in all parts and components of the fuel cycle for different ranges of parameters and physics and technology conditions. Dynamics modeling analyses show that the key parameters affecting tritium inventories, tritium start-up inventory, and tritium self-sufficiency are the tritium burn fraction in the plasma (f b ), fueling efficiency (η f ), processing time of plasma exhaust in the inner fuel cycle (t p ), reactor availability factor (AF), reserve time (tr) which determines the reserve tritium inventory needed in the storage system in order to keep the plant operational for time t r in case of any malfunction of any part of the tritium processing system, and the doubling time (t d ). Results show that η f f b > 2% and processing time of 1–4 h are required to achieve tritium self-sufficiency with reasonable confidence. For η f f b = 2% and processing time of 4 h, the tritium start-up inventory required for a 3 GW fusion reactor is ~11 kg, while it is <5 kg if η f f b = 5% and the processing time is 1 h. To achieve these stringent requirements, a serious R&D program in physics and technology is necessary. The EU-DEMO direct internal recycling concept that carries fuel directly from the plasma exhaust gas to the fueling systems without going through the isotope separation system reduces the overall processing time and tritium inventories and has positive effects on the required tritium breeding ratio (TBR R ). A significant finding is the strong dependence of tritium self-sufficiency on the reactor availability factor. Simulations show that tritium self-sufficiency is: impossible if AF < 10% for any η f f b , possible if AF > 30% and 1% ≤ η f f b ≤ 2%, and achievable with reasonable confidence if AF > 50% and η f f b > 2%. These results are of particular concern in light of the low availability factor predicted for the near-term plasma-based experimental facilities (e.g. FNSF, VNS, CTF), and can have repercussions on tritium economy in DEMO reactors as well, unless significant advancements in RAMI are made. There is a linear dependency between the tritium start-up inventory and the fusion power. The required tritium start-up inventory for a fusion facility of 100 MW fusion power is as small as 1 kg. Since fusion power plants will have large powers for better economics, it is important to maintain a 'reserve' tritium inventory in the tritium storage system to continue to fuel the plasma and avoid plant shutdown in case of malfunctions of some parts of the tritium processing lines. But our results show that a reserve time as short as 24 h leads to unacceptable reserve and start-up inventory requirements. Therefore, high reliability and fast maintainability of all components in the fuel cycle are necessary in order to avoid the need for storing reserve tritium inventory sufficient for continued fusion facility operation for more than a few hours. The physics aspects of plasma fueling, tritium burn fraction, and particle and power exhaust are highly interrelated and complex, and predictions for DEMO and power reactors are highly uncertain because of lack of experiments with burning plasma. Fueling by pellet injection on the high field side of tokamak has evolved to be the preferred method to fuel a burning plasma. Extrapolation from the DIII-D penetration scaling shows fueling efficiency expected in DEMO to be <25%, but such extrapolations are highly uncertain. The fueling efficiency of gas in a reactor relevant regime is expected to be extremely poor and not very useful for getting tritium into the core plasma efficiently. Gas fueling will nonetheless be useful for feedback control of the divertor operating parameters. Extensive modeling has been carried out to predict burn fraction, fueling requirements, and fueling efficiency for ITER, DEMO, and beyond. The fueling rate required to operate Q = 10 ITER plasmas in order to provide the required core fueling, helium exhaust and radiative divertor plasma conditions for acceptable divertor power loads was calculated. If this fueling is performed with a 50–50 DT mix, the tritium burn fraction in ITER would be ~0.36%, which is too low to satisfy the self-sufficiency conditions derived from the dynamics modeling for fusion reactors. Extrapolation to DEMO using this approach would also yield similarly low burn fraction. Extensive analysis presented shows that specific features of edge neutral dynamics in ITER and fusion reactors, which are different from present experiments, open possibilities for optimization of tritium fueling and thus to improve the burn fraction. Using only tritium in pellet fueling of the plasma core, and only deuterium for edge density, divertor power load and ELM control results in significant increase of the burn fraction to 1.8–3.6%. These estimates are performed with physics models whose results cannot be fully validated for ITER and DEMO plasma conditions since these cannot be achieved in present tokamak experiments. Thus, several uncertainties remain regarding particle transport and scenario requirements in ITER and DEMO. The safety standard requirements for protection of the public and release guidelines for tritium have been reviewed. General safety approaches including minimizing tritium inventories, reducing tritium permeation through materials, and decontaminating material for waste disposal have been suggested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Spectroscopy of GR1 centers in synthetic diamonds

We report on the spectroscopic characterization, absorption saturation, and excited-state dynamics of GR1 centers in synthetic diamonds. The non-linear optical measurements reveal an efficient bleaching of the GR1 center’s ground level under ns-pulsed 633 nm excitation. The maxima of absorption and emission cross sections were estimated to be 4.5 × 10 −17 cm 2 and 9 × 10 −17 cm 2 at 630 nm and 780 nm, respectively. The radiative lifetime of the excited level was estimated to be 8.5 ns. The 658 nm probe kinetics uncovered relaxation of 1 T 2 excited level going predominantly to a metastable state with a lifetime of 220 μs. An induced absorption detected with the use of a highly concentrated diamond sample could be due to up-conversion and photoionization processes in additional impurity-vacancy center with absorption at the short-wavelength tail of GR1. The results presented here indicate that synthetic diamonds with GR1 centers could serve as near infrared gain media or passive Q-switchers for laser cavities over the 633–750 nm spectral range. Optimization of the center concentration and the crystal parameters are required to minimize the induced absorption at the lasing wavelengths.

36 MATERIALS SCIENCE↗

Kaon mixing beyond the standard model with physical masses

We present nonperturbative results for beyond the standard model kaon mixing matrix elements in the isospin symmetric limit ( m u = m d ) of QCD, including a complete estimate of all dominant sources of systematic error. Our results are obtained from numerical simulations of lattice QCD with N f = 2 + 1 flavors of dynamical domain wall fermions. For the first time, these quantities are simulated directly at the physical pion mass m π ∼ 139 MeV for two different lattice spacings. We include data at three lattice spacings in the range a = 0.11 – 0.07 fm and with pion masses ranging from the physical value up to 450 MeV. Compared to our earlier work, we have added both direct calculations at physical quark masses and a third lattice spacing making the removal of discretization effects significantly more precise and eliminating the need for any significant mass extrapolation beyond the range of simulated data. We renormalize the lattice operators nonperturbatively using RI-SMOM off-shell schemes. These schemes eliminate the need to model and subtract nonperturbative pion poles that arises in the RI-MOM scheme and, since the calculations are performed with domain wall fermions, the unphysical mixing between chirality sectors is suppressed. Our results for the bag parameters in the MS ¯ scheme at 3 GeV are B K ≡ B 1 = 0.5240 ( 17 ) ( 54 ) , B 2 = 0.4794 ( 25 ) ( 35 ) , B 3 = 0.746 ( 13 ) ( 17 ) , B 4 = 0.897 ( 02 ) ( 10 ) and B 5 = 0.6882 ( 78 ) ( 94 ) , where the first error is from lattice uncertainties and the second is the uncertainty due to the perturbative matching to MS ¯ . Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Representation of Dormant and Active Microbial Dynamics for Ecosystem Modeling

Dormancy is an essential strategy for microorganisms to cope with environmental stress. However, global ecosystem models typically ignore microbial dormancy, resulting in notable model uncertainties. To facilitate the consideration of dormancy in these large-scale models, we propose a new microbial physiology component that works for a wide range of substrate availabilities. This new model is based on microbial physiological states and the major parameters are the maximum specific growth and maintenance rates of active microbes and the ratio of dormant to active maintenance rates. A major improvement of our model over extant models is that it can explain the low active microbial fractions commonly observed in undisturbed soils. Our new model shows that the exponentially-increasing respiration from substrate-induced respiration experiments can only be used to determine the maximum specific growth rate and initial active microbial biomass, while the respiration data representing both exponentially-increasing and non-exponentially-increasing phases can robustly determine a range of key parameters including the initial total live biomass, initial active fraction, the maximum specific growth and maintenance rates, and the half-saturation constant. Our new model can be incorporated into existing ecosystem models to account for dormancy in microbially-driven processes and to provide improved estimates of microbial activities.

Wang, Gangsheng↗

Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (α-FeOOH): Interpretation of X-ray Absorption Spectroscopy of Trace Polyvalent Metals

Incorporation of economically or environmentally consequential polyvalent metals into iron (oxyhydr)oxides has applications in environmental chemistry, remediation, and materials science. A primary tool for characterizing the local coordination environment of such metals, and therefore building models to predict their behavior, is extended X-ray absorption fine structure spectroscopy (EXAFS). Accurate structural information can be lacking, yet is required to constrain and inform data interpretation. In this regard, ab initio molecular dynamics (AIMD) was used to calculate the local coordination environment of minor amounts of U incorporated in the structure of goethite (α-FeOOH). U oxidation state (VI, V, and IV) and charge compensation scheme (CCS) were varied. Simulated trajectories were used to calculate the U LIII-edge EXAFS function and fit experimental EXAFS data for U incorporated into goethite under reducing conditions. Calculations that closely matched the U EXAFS of the well-characterized mineral uraninite (UO2), and constrained the S02 parameter to be 0.909, validated the approach. The results for the U-goethite system indicated that U(V) substituted for structural Fe(III) in octahedral uranate coordination. Charge balance was achieved by the loss of one structural proton coupled to injection of one electron into the solid (–1 H+, + 1 e-). The ability of AIMD to model higher-energy states thermally accessible at room temperature is particularly relevant for protonated systems such as goethite, where proton transfers between adjacent octahedra had a dramatic effect on the calculated EXAFS. Vibrational effects as a function of temperature were also estimated using AIMD, allowing separate quantification of thermal and configurational disorder. In summary, coupling AIMD structural modeling and EXAFS experiments enables modeling of the redox behavior of polyvalent metals that are incorporated in conductive materials such as iron (oxyhydr)oxides, with applications over a broad swath of chemistry and materials science.

36 MATERIALS SCIENCE↗

Complex Sources and Impacts on Remediation and Monitoring Approaches

Remedy selection, implementation, and coordination with tank farm activities for adjacent waste sites need to be facilitated by a technically defensible description of sources and their relative strength and temporal contributions to groundwater contamination. Detailed data describing contaminant source releases are typically not available, so source locations are highly uncertain. Furthermore, data on sources and model parameters are not readily available through direct measurements. Instead, source data are often derived by extrapolation from a few direct and/or indirect measurements, while model parameters are commonly estimated using inverse modeling or calibration methods. Because the conceptual model of sources will influence the mass and timing of the flux of contaminants to groundwater, uncertainty in the source terms should be considered. Even though a best-fit model can often be identified, it may not be the best representation of the sources given the sparse, uncertain nature of the data used for estimating source terms. To support future feasibility studies, a systematic approach is needed for identifying remediation and monitoring activities appropriate under conditions of uncertainty. In this study, an integrated assessment of alternative conceptual model elements has been examined using the B-Complex site in the Hanford Central Plateau to demonstrate how multiple sources in a waste management complex can be described to identify their relative contributions to groundwater. The heterogeneous structure of the system is modeled based on available field information on the lithological data for both the vadose zone and aquifer. The approach includes a simulation assessment and linkages to site data, with an uncertainty analysis applied to evaluate the effects of source term uncertainty on contaminant mass flux to groundwater. An integrated assessment of alternative conceptual model elements was evaluated to identify how parameter uncertainty impacts both temporal and spatial uncertainties associated with vadose zone source terms. Modeling scenarios identify important characteristics of remediation target zones to provide context for how surface barriers, in situ remedies, and water-table treatment zones can be designed to account for source dynamics. Ramifications for remediation and monitoring are discussed within the context of the source term uncertainty. The described approach facilitates systematically addressing alternative conceptual model questions in relation to remediation and monitoring and supports the remedial investigation/ feasibility study process and the remediation strategy development for the Hanford Central Plateau.

Rockhold, Mark L.↗

Complex Sources and Impacts on Remediation and Monitoring Approaches - 19058

Remedy selection, implementation, and coordination with tank farm activities for adjacent waste sites need to be facilitated by a technically defensible description of sources and their relative strength and temporal contributions to groundwater contamination. Detailed data describing contaminant source releases are typically not available, so source locations are highly uncertain. Furthermore, data on sources and model parameters are not readily available through direct measurements. Instead, source data are often derived by extrapolation from a few direct and/or indirect measurements, while model parameters are commonly estimated using inverse modeling or calibration methods. Because the conceptual model of sources will influence the mass and timing of the flux of contaminants to groundwater, uncertainty in the source terms should be considered. Even though a best-fit model can often be identified, it may not be the best representation of the sources given the sparse, uncertain nature of the data used for estimating source terms. To support future feasibility studies, a systematic approach is needed for identifying remediation and monitoring activities appropriate under conditions of uncertainty. In this study, an integrated assessment of alternative conceptual model elements has been examined using the B-Complex site in the Hanford Central Plateau to demonstrate how multiple sources in a waste management complex can be described to identify their relative contributions to groundwater. The heterogeneous structure of the system is modeled based on available field information on the lithological data for both the vadose zone and aquifer. The approach includes a simulation assessment and linkages to site data, with an uncertainty analysis applied to evaluate the effects of source term uncertainty on contaminant mass flux to groundwater. An integrated assessment of alternative conceptual model elements was evaluated to identify how parameter uncertainty impacts both temporal and spatial uncertainties associated with vadose zone source terms. Modeling scenarios identify important characteristics of remediation target zones to provide context for how surface barriers, in situ remedies, and water-table treatment zones can be designed to account for source dynamics. Ramifications for remediation and monitoring are discussed within the context of the source term uncertainty. The described approach facilitates systematically addressing alternative conceptual model questions in relation to remediation and monitoring and supports the remedial investigation/ feasibility study process and the remediation strategy development for the Hanford Central Plateau. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗