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DOE OSTI2026

Measuring the neutrino-oxygen neutral current quasielastic cross section using the accelerator neutrino neutron interaction experiment

The Accelerator Neutrino Neutron Interaction Experiment (ANNIE) is a 26-ton gadolinium-doped water Cherenkov detector located on-axis to Fermilab’s Booster Neutrino Beam (BNB). ANNIE is uniquely positioned to perform high-statistics measurements of neutrino-nucleus interactions in water, benefiting from a large neutrino flux due to a short (100-meter) baseline. A central focus of ANNIE’s physics program is the measurement of both charged current (CC) and neutral current (NC) cross sections on water, including neutral current quasielastic (NCQE) and CC-inclusive channels. The NCQE measurement is particularly critical for constraining uncertainties in rare-event searches such as the Diffuse Supernova Neutrino Background (DSNB), where atmospheric $\nu$NCQE interactions constitute a significant and poorly constrained background. This dissertation presents a measurement of the flux-averaged neutrino-oxygen neutral current quasielastic ($\nu$NCQE) cross section using $2.573 \times 10^{20}$~POT of BNB exposure from the 2022 and 2023 beam years. The $\nu$NCQE interaction is identified through the primary $\gamma$-rays produced by nuclear de-excitation of the residual $^{15}$N$^*$ or $^{15}$O$^*$ nucleus following nucleon knockout from $^{16}$O. A dedicated Monte Carlo (MC) re-tuning campaign was conducted using an americium-beryllium (AmBe) calibration source, Michel electrons from stopped muons, and throughgoing dirt muons originating upstream of the detector. This multi-sample approach provided a wide-ranging $\mathcal{O}(\text{MeV})$--$\mathcal{O}(\text{GeV})$ dataset for tuning the simulated detector response, which was subsequently validated against AmBe neutron and Michel electron data for use in the $\nu$NCQE analysis. A dedicated laser calibration campaign was carried out to reduce timing uncertainties across the PMT system, enabling reconstruction of the BNB bunch substructure with sufficient resolution to serve as a background rejection tool. By selecting events in-time with individual neutrino bunches, beam-correlated $\nu$NCQE events are separated from diffuse and accelerator-induced backgrounds, notably skyshine neutrons and externally-originating events, that would otherwise dominate traditional charge-based selections within a small-scale, surface-level, short-baseline detector. A data-driven estimation of the skyshine neutron and external background rates was performed and incorporated into the systematic uncertainty budget. The flux-averaged $\nu$NCQE cross section on oxygen is measured to be $1.57 \pm 0.06\,(\text{stat.})$ $^{+0.91}_{-0.67}\,(\text{syst.})$ $\times 10^{-38}\ \text{cm}^{2}$. A full systematic budget is constructed by propagating uncertainties in the secondary hadronic interaction modeling, background cross section normalizations, detector response, neutrino flux, and the primary $\gamma$-ray emission probabilities from oxygen nuclear de-excitation. An idealized de-excitation model, constructed from existing measurements in the literature is developed to benchmark the predictions of the \textsc{GENIE} event generator. A comparison reveals that \textsc{GENIE} systematically overpredicts the primary $\gamma$-ray emission probability from oxygen de-excitation by a factor of $1.49\times$ for $E_\gamma > 6$~MeV and $3.07\times$ in the $3$--$6$~MeV band. This comparison motivates the dominant systematic uncertainty in this analysis, where a conservative uncertainty of $^{+39.9\%}_{-0\%}$ on the primary $\gamma$-ray signal prediction is assigned. The ANNIE result is consistent with and complementary to existing flux-averaged $\nu$NCQE cross section measurements from T2K and Super-Kamiokande, providing an independent measurement with a different detector, neutrino beam, and analysis methodology. Looking ahead, an upgrade to the ANNIE DAQ infrastructure enabling continuous extended readout will allow a complementary $\nu$NCQE neutron multiplicity measurement, directly relevant to constraining the NCQE background in DSNB searches, competitive with the recent T2K measurement at SK-Gd. The planned Super-SANDI upgrade, deploying a large Water-based Liquid Scintillator (WbLS) volume, will further extend ANNIE's reach to hadronic final states and exclusive NC channels, and enable joint measurements with liquid argon detectors sharing the BNB beamline ahead of DUNE and Hyper-Kamiokande.

Doran, Steven [Iowa State U.]↗

DOE OSTI2025

The Impact of Naphthenic Acids on Dynamic Fluid–Fluid Interactions: Implication for Enhanced Oil Recovery

Previous coreflooding results and wettability analyses in our group show that injection of naphthenic-acid-enriched water can improve oil recovery over traditional waterflooding. This observation is still a subject of research efforts without a definitive explanation. Naphthenic acids (NA) have been reported to drive wettability alteration and increase the water–oil interface elasticity. These alterations depend on the NA carbon number and aqueous-phase salinity, among other conditions, as reported in the literature. Smart-water flooding (SWF) research often links recovery to the initial wettability condition, being higher for initially oil-wet rock. SWF refers to a technique in which the aqueous-phase ion composition or/and salinity are changed to maximize oil recovery. Given NAs’ complex solution behavior, selecting acid combinations that prompt oil recovery is a difficult objective. The aim of this research is to determine the effects of select naphthenic acids on the oil–water interfacial rheology and wettability alteration and how these interfacial effects are associated with oil recovery under spontaneous imbibition. NAs were selected based on their carbon number, molecular structure, and solubility in the saline solution used in this research. We aimed at exploring which NAs should be used to regulate interfacial properties so as to either increase oil recovery or accelerate production. Time-domain nuclear magnetic resonance, interfacial dilatational rheology, and liquid-bridge experiments, i.e., proxy of snap-off, were conducted. A baseline was established using results obtained with a previously tested sulfate-rich aqueous phase, shown to be effective in recovering oil. Results show that NA14 and N18 increase the water–oil interfacial viscoelasticity and induce interfacial healing but led to different recovery factors. N10, while effective at inducing water wetness in oil-wet rock, is ineffective at increasing the recovery factor. We concluded that wettability and oil–water interfacial rheology are not exclusive, and instead they can synergistically favor EOR benefits. Moreover, oil recovery benefits under spontaneous imbibition are shown to depend strongly on the initial wettability conditions.

Medina-Rodriguez, Bryan X. (ORCID:0000000262922831↗

DOE OSTI2013

Molecular Basis for Microbial Adhesion and Geochemical Surface Reactions: A Study Across Scales

Computational chemistry was used to help provide a molecular level description of the interactions of Gram-negative microbial membranes with subsurface materials. The goal is to develop a better understanding of the molecular processes involved in microbial metal binding, microbial attachment to mineral surfaces, and, eventually, oxidation/reduction reactions (electron transfer) that can occur at these surfaces and are mediated by the bacterial exterior surface. The project focused on the interaction of the outer microbial membrane, which is dominated by an exterior lipopolysaccharide (LPS) portion, of Pseudomonas aeruginosa with the mineral goethite and with solvated ions in the environment. This was originally a collaborative project with T.P. Straatsma and B. Lowery of the Pacific Northwest National Laboratory. The University of Alabama effort used electronic structure calculations to predict the molecular behavior of ions in solution and the behavior of the sugars which form a critical part of the LPS. The interactions of the sugars with metal ions are expected to dominate much of the microscopic structure and transport phenomena in the LPS. This work, in combination with the molecular dynamics simulations of Straatsma and the experimental electrochemistry and microscopy measurements of Lowry, both at PNNL, is providing new insights into the detailed molecular behavior of these membranes in geochemical environments. The effort at The University of Alabama has three components: solvation energies and structures of ions in solution, prediction of the acidity of the critical groups in the sugars in the LPS, and binding of metal ions to the sugar anions. An important aspect of the structure of the LPS membrane as well as ion transport in the LPS is the ability of the sugar side groups such as the carboxylic acids and the phosphates to bind positively charged ions. We are studying the acidity of the acidic side groups in order to better understand the ability of these groups to bind metal ions. We need to understand the solvation properties of the metal ions in solution and their ability to bind not only to the sugars but to proteins and to other anions. Our goal is then to be able to predict the ability of the side groups to bind metal ions. One result from the earlier molecular dynamics simulations is the exclusion of water from the inner hydrophobic part of the membrane. We thus need to investigate the binding of the cations in media with different dielectric constants.

58 GEOSCIENCES↗

DOE OSTI2011

Prospects for DVCS measurements using the COMPASS spectrometer at CERN

The study of exclusive reactions like Deeply Virtual Compton Scattering (DVCS) and Deeply Virtual Meson Production (DVMP) is one major part of the future COMPASS program to investigate nucleon structure through Generalized Parton Distributions (GPD). The high energy of the muon beam allows to measure the x{sub Bj}-dependence of the t-slope of the DVCS cross section and to study nucleon tomography. The use of positive and negative polarized muon beams allows to determine the Beam Charge and Spin Difference of the DVCS cross sections to access the real part of the Compton form factor related to the dominant GPD H. As a second phase a transversely polarized proton target will be used to collect data to constrain the GPD E. In preparation of the future measurements two DVCS test runs were performed in 2008 and 2009.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Investigating Secondary Aerosol Processes in the Amazon through Molecular-level Characterization of Semi-Volatile Organics

In areas where biogenic emissions are oxidized in the presence of anthropogenic pollutants, it has become increasingly apparent that secondary organic aerosol (SOA) formation from biogenic volatile organic compounds (BVOCs) is substantially enhanced. The Amazon forest is the dominant source of BVOCs globally, and the forest is rapidly being converted to urban and agricultural uses. We participated in a collaborative field study located in the Amazon region around Manaus, Brazil, in 2014 (Green Ocean Amazon; GoAmazon). This study was designed to comprehensively examine how BVOC emissions (specifically, the most highly emitted non-methane hydrocarbon, isoprene, and lesser studied sesquiterpenes) and their interaction with anthropogenic pollution (i.e., nitrogen oxides, sulfur dioxide, and black carbon) alter the atmosphere’s oxidative capacity, influence secondary aerosol formation, atmospheric composition and, ultimately, affect the earth’s radiation balance and climate. We provide the first hourly, in-situ measurement of 30 sesquiterpenes and 4 diterpenes, roughly estimating that sesquiterpene oxidation contributes to 10-14% of ozone reactive loss by terpenes and at least 0.4–5% (median 1 %) of total submicron OA mass. However, this is likely a low-end estimate, as evidence for additional unaccounted sesquiterpenes and their oxidation products clearly exists. We also provide new perspectives on sulfate, NO x , and particle acidity influencing isoprene-derived SOA, comparing the central Amazon environment with Southeastern U.S.A. summer, representing clean to polluted conditions, respectively. We find that summed concentrations of isoprene-derived SOA tracers correlated with particulate sulfate spanning three orders of magnitude, suggesting that 1 μg m -3 reduction in sulfate corresponds with at least ~0.5 μg m -3 reduction in isoprene-derived SOA. We also find that SOA mass derived from isoprene oxidation in the presence of NO x is primarily comprised of aerosol sulfate bound with isoprene oxidation products (i.e. organosulfates), ~97% in the Amazon and ~55% in the Southeastern U.S. We infer under natural conditions in high isoprene emission regions, preindustrial aerosol sulfate was almost exclusively isoprene-derived organosulfates, which are traditionally thought as representative of anthropogenic influence. We further report the first field observations showing that particle acidity impacts the distribution of isoprene oxidation tracers in the gas and particle phases, providing physicochemical insight into isoprene SOA formation chemistry. Coupled with other co-located measurements by the DOE Atmospheric Radiation Measurement (ARM) team and collaborating PIs at our measurement site (called T3), on the G1 aircraft, and at additional field sites (T0, T1, T2) this data set has been used to understand emission, oxidation, and particle formation pathways at the molecular level, to elucidate how these pathways change when influenced by anthropogenic sources, and to evaluate their importance for the atmospheric budget of aerosols and the earth’s radiation balance on regional scales. Recommendations: Further constraint of the role of sesquiterpenes on ozone (O 3 ) reactivity and SOA formation is limited by the availability of authentic standards and synthesized compounds of sesquiterpenes and their oxidation products. Future research efforts should focus on making such standards available via custom synthesis to allow for accurate quantification and focused oxidation experiments that will fully elucidate the chemistry of these compounds in the atmosphere. Further, reductions in aerosol sulfate (via SO 2 emissions control) continues to be one of the most effective methods to reduce SOA formation from isoprene, but the concerted role of ammonia (NH 3 ) gas emissions from (agricultural) industry and other sources requires more investigation to better understand the role of aerosol acidity in SOA formation and potential controls. As GoAmazon particles can be more acidic compared to areas with greater anthropogenic NH 3 emissions, this promotes relatively greater organosulfate (OS) formation from isoprene even in the presence of NO x . Because OS and inorganic sulfate differ in water uptake properties, this implies preindustrial aerosol sulfate (albeit less abundant) may have been less reflective than current earth system models assume. Further research should investigate the radiative impacts of organic vs inorganic sulfate in aerosols to improve model representation. Finally, future work (currently underway) should include constraint of the contributions of monoterpene (C 10 H 16 ) BVOCs and biomass burning VOCs as precursors to SOA formation in the region as well as their impacts on radiative forcing in the climate system.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2011

Exclusive production of vector mesons in pp and pp-bar collisions

Protons and antiprotons at collider energies are a source of high energy Weizsaecker-Williams photons. This opens up a possibility to study at the LHC exclusive photoproduction of heavy vector mesons at energies much larger than possible at the HERA accelerator.We present selected results on the production of vector mesons {rho}, {omega}, {phi}, J/{Psi} and {Upsilon}. We show distributions in rapidity, transverse momentum of mesons and azimuthal angle between outgoing protons for RHIC, Tevatron and LHC energies. The absorption effects are discussed.The amplitude for {gamma}p{yields}Vp is calculated in a pQCD k{sub T}-factorization approach with an unintegrated gluon distribution constrained by inclusive deep-inelastic structure function. The total cross section for diffractive meson (virtual) photo-production as a function of energy and photon virtuality is calculated and compared to HERA data. We also discuss the ratio of the first radial excitation state (2S) to the ground state (1S) in diffractive J/{Psi} and {Upsilon} production.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Virtuality Distributions and Pion Transition Form Factor

Using the example of hard exclusive transition process γ*γ → π 0 at the handbag level, we outline basics of a new approach to transverse momentum dependence in hard processes. In coordinate representation, matrix elements of operators (in the simplest case, bilocal O(0,z)) describing a hadron with momentum p, are functions of (pz) and z 2 parametrized through virtuality distribution amplitudes (VDA) Φ(x, σ), with x being Fourier-conjugate to (pz) and σ Laplace-conjugate to z 2 . For intervals with z + =0, we introduce the transverse momentum distribution amplitude (TMDA) Ψ(x, k_perp), and write it in terms of VDA Φ(x,σ). We propose models for soft VDAs/TMDAs, and use them for comparison of handbag results with experimental (BaBar and BELLE) data. We also discuss the generation of hard tails of TMDAs from initially soft forms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

A Molecular Compound for Highly Selective Purification of Ethylene

Purification of C 2 H 4 from an C 2 H 4 /C 2 H 6 mixture is one of the most challenging separation processes, which is achieved mainly through energy-intensive, cryogenic distillation in industry. Sustainable, non-distillation methods are highly desired as alternatives. We discovered that the fluorinated bis(pyrazolyl)borate ligand supported copper(I) complex {[(CF 3 ) 2 Bp]Cu} 3 has features very desirable in an olefin–paraffin separation material. It binds ethylene exclusively over ethane generating [(CF 3 ) 2 Bp]Cu(C 2 H 4 ). This molecular compound exhibits extremely high and record ideal adsorbed solution theory (IAST) C 2 H 4 /C 2 H 6 gas separation selectivity, affording high purity (>99.5 %) ethylene that can be readily desorbed from separation columns. In-situ PXRD provides a “live” picture of the reversible conversion between [(CF 3 ) 2 Bp]Cu(C 2 H 4 ) and the ethylene-free sorbent in the solid-state, driven by the presence or removal of C 2 H 4 . As a result, molecular structures of trinuclear {[(CF 3 ) 2 Bp]Cu} 3 and mononuclear [(CF 3 ) 2 Bp]Cu(C 2 H 4 ) are also presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Low energy backgrounds and excess noise in a two-channel low-threshold calorimeter

Here, we describe observations of low energy excess (LEE) events, background events observed in all light dark matter direct detection calorimeters, and noise in a transition edge sensor based two-channel silicon athermal phonon detector with 375 meV baseline energy resolution. We measure two distinct LEE populations: “shared” multichannel events with a pulse shape consistent with substrate athermal phonon events and sub-eV events that couple nearly exclusively to a single channel with a significantly faster pulse shape. These “singles” are consistent with events occurring within the aluminum athermal phonon collection fins. Similarly, our measured detector noise is higher than the theoretical expectation. Measured noise can be split into an uncorrelated component, consistent with shot noise from small energy depositions within the athermal phonon sensor itself, and a correlated component, consistent with shot noise from energy depositions within the silicon substrate's phonon system.

47 OTHER INSTRUMENTATION↗

DOE OSTI2015

Central exclusive π{sup +}π{sup −} production in pp{sup ¯} collisions at √(s)=0.9 and 1.96 TeV at CDF

Exclusive π{sup +}π{sup −} production in proton-antiproton collisions at √(s)=0.9 and 1.96 TeV in the Collider Detector at Fermilab has been measured. Events with exactly two particles with opposite charge, in |η(π)| < 1.3, with no other particles detected in |η(π)| < 5.9, were selected. We require the central π{sup +}π{sup −} state to have rapidity |y(ππ)| < 1. The data are expected to be dominated by double pomeron exchange. Therefore, the quantum numbers of the central state are constrained. The data show resonance structures attributed to the f{sub 0} and f{sub 2} mesons. The results are valuable for light hadron spectroscopy, and for understanding the nature of the pomeron in a region between non-perturbative and perturbative QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Examination of coal combustion management sites for microbiological and chemical signatures of groundwater impacts

Coal combustion accounts for 40% of the world’s electricity and generates more than a billion tons of coal combustion products (CCP) annually, half of which end up in landfills and impoundments. CCP contain mixtures of chemicals that can be mobile in the environment and impact the quality of surface water and potable groundwater. In this investigation, water samples from 14 coal combustion management sites across 4 physiographic regions in the United States, paired with background and down-gradient groundwater samples, were analyzed for water chemistry and microbiology. The objective was to determine if microbiology data alone, or supported by chemistry data, could reliably differentiate source waters and identify sites where CCP is known or expected to be influencing groundwater. Two percent of the total amplicons showed genus level conservation across CCP management sites, regions, and sample types; corresponding to ubiquitous, facultatively aerobic proteobacterial taxa that are generally recognized for the potential to respire using different terminal electron acceptors. Ordination plots did not reveal significant differences ( p > 0.05) in 16S rRNA gene amplicon diversity by CCP management site, water sample types, or physiographic regions. Contrastingly, chemistry distinguished sample types by standard water quality metrics (total dissolved solids, Ca:SO 4 ratio), alkali earth metals (K, Na, Li), selenium, boron, and fluoride. A focused evaluation of 16S rRNA gene amplicons for a subset of CCP management sites revealed microbiological features and chemical drivers (F, Ca, temperature) that positively identified the single CCP management site confirmed to have groundwater impacted by CCP leachate. At this site, 9 genera (>0.5% relative abundance) were exclusive to CCP porewater and downgradient groundwater. Inferred metabolisms for these taxa indicates potential for N and S biogeochemical transformations and 1-C metabolism that are consistent with a reducing environment, as evidenced by low ORP and depleted SO 4 2− . This research contributes to a growing understanding of conditions where these data types, analyses, and interpretation methods could be applied for distinguishing influence from CCP on the surrounding environment, as well as practical limitations.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2011

Exclusive production of {omega} meson in proton-proton collisions at high energies

First we calculate cross section for the {gamma}p{yields}{omega}p reaction from the threshold to very large energies. At low energies the pion exchange is the dominant mechanism. At large energies the experimental cross section can be well described assuming Pomeron exchange within the k{sub t}-factorization approach by adjusting light quark constituent mass. Next we calculate differential distributions for the pp{yields}pp{omega} reaction at RHIC, Tevatron and LHC energies for the first time in the literature. We consider photon-Pomeron (Pomeron-photon), photon-pion (pion-photon) as well as novel diffractive hadronic bremsstrahlung mechanisms. The latter are included in the meson/Reggeon exchange picture with parameters fixed from the known phenomenology. Interesting rapidity distributions are predicted. The hadronic bremsstrahlung contributions dominate at large (forward, backward) rapidities. At small energies the photon-Pomeron contribution is negligible compared to the bremsstrahlung contributions. It could be, however, easily identified at large energies at midrapidities. Absorptions effects are included and discussed. Our predictions are ready for verification at RHIC and LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Policy, Regulatory, Legal, and Permitting Case Study Subtask 3.2 – Topical Report

This report summarizes the policy, regulatory, legal, and permitting requirements to-date for the siting of a CO 2 injection and storage project in the CarbonSAFE Illinois East Sub-Basin pre-feasibility study area. Where applicable, the East Sub-Basin case study focuses on a proposed carbon capture and storage (CCS) site location in West Terre Haute, Indiana. Indiana has established the legal mechanisms to obtain rights to the subsurface mineral estate with the expectation to apply to reservoir pore space for CO 2 storage in an analogous manner to storage of natural gas, which is a common practice in Indiana. There is, however, no precedent in Indiana to take liability for stored CO 2 . There are currently no Indiana State incentives for CCS, but at the Federal level, tax credits for carbon capture and storage under 26. U.S. Code § 45Q constitute the greatest incentive targeted at CCS projects. The amendment to these credits put forth in the Bipartisan Budget Act (the FUTURE Act) of 2018 substantially increases the per-ton incentive for CCS—from $22.66 per ton in tax year 2017 up to $50 per ton in tax year 2027, for CO 2 not used as an injectant (i.e. saline storage). Additional economic opportunities may exist for the provision of CO 2 for potential EOR in the Illinois Basin. Policies that may support the development of CO 2 pipelines and/or CCS projects in Indiana include: 1) Title 41 of the FAST Act (2015), which created a new governance structure, procedures, and funding authorities in order to improve and expedite Federal review and authorization of covered infrastructure projects, including pipelines, and 2) the Eminent Domain for Transportation of Carbon Dioxide by Pipeline (IC 14-39, Indiana State, 2011), which declares pipeline transportation of CO 2 exclusively to a carbon management application, including sequestration, enhanced oil recovery, and deep saline injection as a benefit to the welfare of Indiana and the people. The US Environmental Protection Agency’s (EPA) Underground Injection Control (UIC) Program Class VI rule and permit requirements address all components pertaining to CO 2 injection and monitoring for long-term storage, and outline the minimum technical criteria to protect underground sources of drinking water at, and surrounding, injection well sites. The Class VI requirements also address financial responsibility for corrective action, post-injection site care, and site closure. In addition, UIC Program public notice requirements include that the EPA issue notice of the draft permit preparation to key stakeholders, and open a public comment period of not less than 30 days. A public hearing about the permit would also be held, if specifically requested by the public. A potential Class VI CO 2 injection well permit for the East Sub-Basin case study site would be obtained through the US EPA Region 5, because the State of Indiana does not have UIC Class VI primacy. Although no CO 2 injection wells have been permitted in Indiana, the US EPA Region 5 (which covers Illinois and Indiana) and the East Sub-Basin CarbonSAFE team (via the Midwest Geological Sequestration Consortium [MGSC]) have Class VI permitting experience from several projects located in Illinois. Based on our experience, applying for a Class VI permit can be an intensive and iterative process requiring clear communication and numerous interactions with EPA staff. In addition to gathering and preparing the data/models and documentation necessary for a permit application’s initial submittal, the subsequent public comments, EPA response and review, and answering of any follow-up questions/requests by the EPA could significantly increase the timeframe of draft permit issuance. The US EPA offers guidance documents regarding the specific Class VI permit requirements, and shows a general permitting timeline example from the FutureGen Alliance 2.0 covering one-and-a-half years from permit submittal to issuance. However, the overall permitting process to-date has a high degree of variability, and in MGSC’s project experience we observed a more extended timeline to receive Class VI permits for each of two CO 2 injection wells.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2011

Level-2 Milestone 4468: Lorenz Simulation Interface Beta Release

The goal of Lorenz is to develop a sophisticated web-based framework as a front end to Livermore Computing Center resources. The primary features include: a personalized dashboard for each user, giving an at-a-glace overview of all computing center resources; a front-end to job submission and management; and a software framework to extend the convenience of web interfaces into simulation codes, including support for setting up, launching, steering, and monitoring simulations. Because the breadth of desktop operating systems in use both inside and outside LLNL spans all flavors of Linux, Mac, and Windows, the decision was made to use exclusively web-based technologies in Lorenz. Recent advancements in AJAX and Javascript programming, along with coming advances in the form of HTML5 and CSS3, made the browser the preferred development platform. The goal is to provide the user with a robust application interface that requires nothing more than a modern, standards-based web browser. This approach not only provides convenient access to Lorenz for internal and external users, but also has significant advantages over conventional applications in terms of rapid deployment and updates. The first phase of the Lorenz project is a system “dashboard”, known as MyLC, that gives LC users a rich set of portal applications, or “portlets”, from which to choose. Information that previously required knowledge of dozens of different commands, files, and web pages is now available in one convenient location. This includes account information, bank and disk usage, quotas, cluster utilization, news items, active jobs on LC systems, and more. The extensible software design of the dashboard allows users and staff members to develop their own portlets, and for them to be shared with all users or just within work groups. The second major phase of Lorenz was built on the idea that HPC centers are managed around batch processing, and “jobs” (or “runs”) progress through several discrete stages: setup, submission, queuing/waiting, running, completion, analysis, and archiving. Lorenz aims to ultimately tie all of these pieces together, including integration with the dashboard and application portals. In addition to helping guide users through the process of defining batch parameters, monitoring job progress, and interacting with jobs and job output, Lorenz also aims to promote access to additional tools and capabilities which to this point have been limited to use by power users. Ultimately Lorenz will assist users in choosing the appropriate resources, such as cluster and file system, given the requirements of a job. The third major phase of Lorenz, the subject of this milestone, is the development of an application portal. This involves teaming with application codes to provide a simple graphical interface to the simulations, which in turn seamlessly ties into job submission and monitoring. This will allow users to directly define simulation parameters and launch applications using a simple but powerful web front-end. Because many complex multi-physics codes can have thousands of inputs, providing a general GUI for building an input deck from scratch is impractical. However, most users of large applications start with an existing input file, and make some number of small changes to it. The application portal will feature a process that combines trusted and validated input files with a GUI that guides the user toward making the relatively minor changes needed for their particular problem. The input files will be in the form of templates, containing most of the data needed for a particular problem along with parameterization of changeable inputs. For expert users, there ultimately will be a way to edit the final input file directly - in the event that there are input changes needed that were not captured in the GUI.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Relativistic core–valence-separated equation-of-motion coupled-cluster singles and doubles method: Efficient implementation and benchmark calculations

An efficient implementation for the relativistic exact two-component core–valence-separated equation-of-motion coupled-cluster singles and doubles (X2C-CVS-EOM-CCSD) method is reported. The explicit exclusion of pure valence excitations in the EOM-CCSD excited-state eigenvalue equations significantly improves the efficiency for calculations of core-excited states. Benchmark relativistic CVS-EOM-CC calculations with systematic inclusion of relativistic, correlation, and basis-set effects are shown to provide highly accurate results for core ionized and excited states involving heavy atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Probing ultrafast ππ/nπ internal conversion in organic chromophores via K-edge resonant absorption

Many photoinduced processes including photosynthesis and human vision happen in organic molecules and involve coupled femtosecond dynamics of nuclei and electrons. Organic molecules with heteroatoms often possess an important excited-state relaxation channel from an optically allowed ππ* to a dark nπ* state. The ππ*/nπ* internal conversion is difficult to investigate, as most spectroscopic methods are not exclusively sensitive to changes in the excited-state electronic structure. Here, we report achieving the required sensitivity by exploiting the element and site specificity of near-edge soft X-ray absorption spectroscopy. As a hole forms in the n orbital during ππ*/nπ* internal conversion, the absorption spectrum at the heteroatom K-edge exhibits an additional resonance. We demonstrate the concept using the nucleobase thymine at the oxygen K-edge, and unambiguously show that ππ*/nπ* internal conversion takes place within (60 ± 30) fs. Furthermore, high-level-coupled cluster calculations confirm the method’s impressive electronic structure sensitivity for excited-state investigations.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2011

{pi}N transition distribution amplitudes: Their symmetries and constraints from chiral dynamics

Baryon to meson transition distribution amplitudes (TDAs) extend the concept of generalized parton distributions. Baryon to meson TDAs appear as building blocks in the collinear factorized description of amplitudes for a class of hard exclusive reactions, prominent examples of which being hard exclusive meson electroproduction off a nucleon in the backward region and baryon-antibaryon annihilation into a meson and a lepton pair. We study the general properties of these objects following the underlying symmetries of QCD. In particular, the Lorentz symmetry results in the polynomiality property of the Mellin moments in longitudinal momentum fractions. We present a detailed account of the isotopic and permutation symmetry properties of nucleon to pion ({pi}N) TDAs. This restricts the number of independent leading twist {pi}N TDAs to eight functions, providing description of all isotopic channels. Using chiral symmetry and the crossing relation between {pi}N TDAs and {pi}N generalized distribution amplitudes, we establish soft pion theorems for {pi}N TDAs, which determine the magnitude of {pi}N TDAs. Finally, we build a simple resonance exchange model for {pi}N TDAs considering N and {Delta}(1232) exchange contributions into the isospin-(1/2) and isospin-(3/2) {pi}N TDAs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Attenuating Sulfidogenesis in a Soured Continuous Flow Column System With Perchlorate Treatment

Hydrogen sulfide production by sulfate reducing bacteria (SRB) is the primary cause of oil reservoir souring. Amending environments with chlorate or perchlorate [collectively denoted (per)chlorate] represents an emerging technology to prevent the onset of souring. Recent studies with perchlorate reducing bacteria (PRB) monocultures demonstrated that they have the innate capability to enzymatically oxidize sulfide, thus PRB may offer an effective means of reversing souring. (Per)chlorate may be effective by (i) direct toxicity to SRB; (ii) competitive exclusion of SRB by PRB; or (iii) reversal of souring through re-oxidation of sulfide by PRB. To determine if (per)chlorate could sweeten a soured column system and assign a quantitative value to each of the mechanisms we treated columns flooded with San Francisco bay water with temporally decreasing amounts (50, 25, and 12.5 mM) of (per)chlorate. Geochemistry and the microbial community structure were monitored and a reactive transport model was developed, Results were compared to columns treated with nitrate or untreated. Souring was reversed by all treatments at 50 mM but nitrate-treated columns began to re-sour when treatment concentrations decreased (25 mM). Re-souring was only observed in (per)chlorate-treated columns when concentrations were decreased to 12.5 mM and the extent of re-souring was less than the control columns. Microbial community analyses indicated treatment-specific community shifts. Nitrate treatment resulted in a distinct community enriched in genera known to perform sulfur cycling metabolisms and genera capable of nitrate reduction. (Per)chlorate treatment enriched for (per)chlorate reducing bacteria. (Per)chlorate treatments only enriched for sulfate reducing organisms when treatment levels were decreased. A reactive transport model of perchlorate treatment was developed and a baseline case simulation demonstrated that the model provided a good fit to the effluent geochemical data. Subsequent simulations teased out the relative role that each of the three perchlorate inhibition mechanisms played during different phases of the experiment. These results indicate that perchlorate addition is an effective strategy for both souring prevention and souring reversal. It provides insight into which organisms are involved, and illuminates the interactive effects of the inhibition mechanisms, further highlighting the versatility of perchlorate as a sweetening agent.

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