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DOE OSTI2023

Incremental Interval Assignment by Integer Linear Algebra with Improvements

Interval Assignment (IA) is the problem of selecting the number of mesh edges (intervals) for each curve for conforming quad and hex meshing. The intervals x is fundamentally integer-valued. Many other approaches perform numerical optimization then convert a floating-point solution into an integer solution, which is slow and error prone. We avoid such steps: we start integer, and stay integer. Incremental Interval Assignment (IIA) uses integer linear algebra (Hermite normal form) to find an initial solution to the meshing constraints, satisfying the integer matrix equation Solving for reduced row echelon form provides integer vectors spanning the nullspace of A. Here we add vectors from the nullspace to improve the initial solution, maintaining Ax = b Heuristics find good integer linear combinations of nullspace vectors that provide strict improvement towards variable bounds or goals. IIA always produces an integer solution if one exists. In practice we usually achieve solutions close to the user goals, but there is no guarantee that the solution is optimal, nor even satisfies variable bounds, e.g. has positive intervals. We describe several algorithmic changes since first publication that tend to improve the final solution. The software is freely available.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Prospective Validation of a High Dimensional Shape Model for Organ Motion in Intact Cervical Cancer

Purpose: Validated models are needed to justify strategies to define planning target volumes (PTVs) for intact cervical cancer used in clinical practice. Our objective was to independently validate a previously published shape model, using data collected prospectively from clinical trials. Methods and Materials: We analyzed 42 patients with intact cervical cancer treated with daily fractionated pelvic intensity modulated radiation therapy and concurrent chemotherapy in one of 2 prospective clinical trials. We collected online cone beam computed tomography (CBCT) scans before each fraction. Clinical target volume (CTV) structures from the planning computed tomography scan were cast onto each CBCT scan after rigid registration and manually redrawn to account for organ motion and deformation. We applied the 95% isodose cloud from the planning computed tomography scan to each CBCT scan and computed any CTV outside the 95% isodose cloud. The primary aim was to determine the proportion of CTVs that were encompassed within the 95% isodose volume. A 1-sample t test was used to test the hypothesis that the probability of complete coverage was different from 95%. We used mixed-effects logistic regression to assess effects of time and patient variability. Results: The 95% isodose line completely encompassed 92.3% of all CTVs (95% confidence interval, 88.3%-96.4%), not significantly different from the 95% probability anticipated a priori (P=.19). The overall proportion of missed CTVs was small: the grand mean of covered CTVs was 99.9%, and 95.2% of misses were located in the anterior body of the uterus. Time did not affect coverage probability (P=.71). Conclusions: With the clinical implementation of a previously proposed PTV definition strategy based on a shape model for intact cervical cancer, the probability of CTV coverage was high and the volume of CTV missed was low. This PTV expansion strategy is acceptable for clinical trials and practice; however, we recommend daily image guidance to avoid systematic large misses in select patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2023

Empirical Study of the Effect of Thermal Loading on the Heating Efficiency of Variable-Speed Air Source Heat Pumps

Heating buildings with air source heat pumps (ASHPs) has the potential to save energy compared to utilizing conventional heat sources. Accurate understanding of the efficiency of ASHPs is important to maximize the energy savings. While it is well understood that, in general, ASHP efficiency decreases with decreasing outdoor temperature, it is not well understood how the ASHP efficiency changes with different levels of thermal loading, even though it is an important consideration for sizing and controlling ASHPs. The goal of this study was to create an empirical model of the ASHP efficiency as a function of two independent variables–outside temperature and level of thermal loading. Four ductless mini-split ASHPs were evaluated in a cold chamber where the temperature (representing the outdoor temperature) was varied over a wide range. For each temperature, the ASHP performance data were collected at several levels of thermal loading. The data for all four ASHPs were combined and approximated with an analytical function that can be used as a general model for the ASHP steady-state efficiency as a function of the outside temperature and level of thermal loading. To the knowledge of the authors, no such empirical model that is solely based on third-party test data has been published before. While limitations exist, the model can be used to help guide future selection and operation of ASHPs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Xanthos Output Dataset Under ISIMIP3b Selected CMIP6 Scenarios: 1850 - 2100

Overview Xanthos is an open-source hydrologic model, written in Python, designed to quantify and analyze global water availability. Xanthos simulates historical and future global water availability on a monthly time step at a spatial resolution of 0.5 geographic degrees. Xanthos was designed to be extensible and used by scientists that study global water supply and work with the Global Change Analysis Model (GCAM). Details This dataset includes Xanthos outputs forced by the ISIMIP3b bias-adjusted CMIP6 climate forcing (1850 - 2100). There are 30 scenarios consists of 10 Coupled Model Intercomparison Project phase 6 (CMIP6) General Circulation Models (GCM) and 3 Shared Socioeconomic Pathways (SSP). Each folder is named as cmip6_{gcm}_{ensemble-member}_{ssp}. 10 CMIP6 GCMs: GFDL-ESM4, IPSL-CM6A-LR, MPI-ESM1-2-HR, MRI-ESM2-0, UKESM1-0-LL, CanESM5, CNRM-CM6-1, CNRM-ESM2-1, EC-Earth3, and MIROC6 3 SSP-RCP Scenarios: SSP1-2.6, SSP3-7.0, and SSP5-8.5 The table below summarizes the details of output variables within each scenario folder. | Output Variable | File Short Name | Spatial Resolution | Unit | | ----------------------------------------------- | -------------------------------------- | -------------------------------- | --------------------- | | Runoff | q | 0.5x0.5 degree | km3/month | | Runoff | Basin_runoff | GCAM basin | km3/month | | Runoff | Country_runoff | Country | km3/month | | Runoff | GCAMRegion_runoff | GCAM region | km3/month | | Streamflow | avgchflow | 0.5x0.5 degree | m3/second | | Potential Evapotranspiration | pet | 0.5x0.5 degree | km3/month | | Actual Evapotranspiration | aet | 0.5x0.5 degree | km3/month | | Accessible Water | accessible_water | GCAM basin | km3/year | | Hydropower Generation | actual_hydro | GCAM region | EJ/year |

Climate Change↗

DOE OSTI2023

Xanthos Output Dataset Under ISIMIP3b Selected CMIP6 Scenarios: 1850 - 2100

Climate Change↗

DOE OSTI2019

Chemical Imaging of Atmospheric Particles

Airborne particles are very dynamic and highly reactive components of the Earth’s atmosphere. Their high surface area and water content provide a unique reaction environment for multiphase chemistry that continually modifies particle composition and properties that consequently impact air quality as well as concentrations of gas-phase species. By absorbing and scattering solar and terrestrial radiation, particles directly influence the planet’s radiative balance. Their indirect effects include modifying the nucleation, lifetime, and physical properties of clouds. Due to the sensitivity of the atmospheric environment to all these variables, fundamental studies of chemical transformations of atmospheric particles, their sources, continuously evolving composition, and physical properties are of highest research priority. Accurate descriptions of particles and their effects in the atmosphere require comprehensive information not only on the particle-type populations and their size distributions and concentrations, but also on the diversity and the spatial heterogeneity of chemical components within individual particles. Developments and applications of modern chemical imaging approaches for off-line characterization of atmospheric particles have been at the forefront of modern experimental studies and have resulted in a transformative impact in atmospheric chemistry and physics. This Account presents a synopsis of recent advances in chemical imaging of atmospheric particles collected on substrates during field and laboratory experiments. The unique advantage of chemical imaging methods is that they simultaneously provide two analytical measurements: imaging of particles to assess variability in their individual sizes and morphology, as well as particle specific speciation of their composition and spatial heterogeneity of different chemical components within individual particles. We also highlight analytical chemistry approaches that enable chemical imaging of particles with different levels of elemental and molecular specificity, including applications of multimodal methodologies where the same or similar groups of particles are probed by two or more complementary techniques. These approaches provide unique experimental insights on the nature and sources of particles, understanding their physical properties, atmospheric reactivity, and transformations. Chemical imaging data provide unique experimental input for atmospheric models that simulate aging and changes in particle-type populations, internal composition, and their associated optical and cloud forming properties. Here, we highlight applications of chemical imaging in selected recent studies, discuss their existing limitations, and forecast future research directions for this area.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Los Angeles megacity: a high-resolution land–atmosphere modelling system for urban CO 2 emissions

Megacities are major sources of anthropogenic fossil fuel CO 2 (FFCO 2 ) emissions. The spatial extents of these large urban systems cover areas of 10 000 km 2 or more with complex topography and changing landscapes. We present a high-resolution land–atmosphere modelling system for urban CO 2 emissions over the Los Angeles (LA) megacity area. The Weather Research and Forecasting (WRF)-Chem model was coupled to a very high-resolution FFCO 2 emission product, Hestia-LA, to simulate atmospheric CO 2 concentrations across the LA megacity at spatial resolutions as fine as ~1 km. We evaluated multiple WRF configurations, selecting one that minimized errors in wind speed, wind direction, and boundary layer height as evaluated by its performance against meteorological data collected during the CalNex-LA campaign (May–June 2010). Our results show no significant difference between moderate-resolution (4 km) and high-resolution (1.3 km) simulations when evaluated against surface meteorological data, but the high-resolution configurations better resolved planetary boundary layer heights and vertical gradients in the horizontal mean winds. We coupled our WRF configuration with the Vulcan 2.2 (10 km resolution) and Hestia-LA (1.3 km resolution) fossil fuel CO 2 emission products to evaluate the impact of the spatial resolution of the CO 2 emission products and the meteorological transport model on the representation of spatiotemporal variability in simulated atmospheric CO 2 concentrations. We find that high spatial resolution in the fossil fuel CO 2 emissions is more important than in the atmospheric model to capture CO 2 concentration variability across the LA megacity. Finally, we present a novel approach that employs simultaneous correlations of the simulated atmospheric CO 2 fields to qualitatively evaluate the greenhouse gas measurement network over the LA megacity. Spatial correlations in the atmospheric CO 2 fields reflect the coverage of individual measurement sites when a statistically significant number of sites observe emissions from a specific source or location. We conclude that elevated atmospheric CO 2 concentrations over the LA megacity are composed of multiple fine-scale plumes rather than a single homogenous urban dome. Furthermore, we conclude that FFCO 2 emissions monitoring in the LA megacity requires FFCO 2 emissions modelling with ~1 km resolution because coarser-resolution emissions modelling tends to overestimate the observational constraints on the emissions estimates.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Critical habitat identification of peripheral Sage Thrashers under climate change

Abstract The Sage Thrasher ( Oreoscoptes montanus ) has been assessed as “Endangered” in Canada since 1992. Like other species with a geographic range that barely extends into Canada, Sage Thrashers are rare. Thirty‐one percent of Canada's bird species listed for recovery under the Canadian Species at Risk Act (SARA) are at the periphery of their range. A listing of “endangered” under SARA requires identification of critical habitat for the species. With anticipated climate change, recovery of species requires a more proactive intervention than relying on historical occurrence to locate suitable habitat. We synthesized 19 years of Sage Thrasher occurrence and related habitat data across the species' northern range in British Columbia (BC) and Washington (WA) to define critical habitat characteristics. We found Sage Thrashers selected less leaf litter and less grass cover in flat or low‐slope regions farther from anthropogenic or natural habitat breaks; habitat sensitive to the expected climate change impacts of fire, changes in precipitation, and invasive species establishment. By augmenting the BC data collected in the species' peripheral range with data from their core distribution in WA, we identified key habitat elements of an otherwise data‐poor species that do not breed in sufficient numbers in Canada to reliably characterize their habitat. These methods improve the identification of “critical habitat” for peripheral species like Sage Thrashers in preparation for climate‐induced range expansion northward. The framework developed demonstrates a useful template for conservation strategies for data‐limited peripheral populations in other regions. Focusing on the landscape‐level variables that indicate good habitat, and not the locations of habitat, can identify suitable future areas for conservation.

Millikin, Rhonda L.↗

DOE OSTI2019

Modeling of Cloud Microphysics: Can We Do Better?

Representation of cloud microphysics is a key aspect of simulating clouds. From the early days of cloud modeling, numerical models have relied on an Eulerian approach for all cloud and thermodynamic and microphysics variables. Over time the sophistication of microphysics schemes has steadily increased, from simple representations of bulk masses of cloud and rain in each grid cell, to including different ice particle types and bulk hydrometeor concentrations, to complex schemes referred to as bin or spectral schemes that explicitly evolve the hydrometeor size distributions within each model grid cell. As computational resources grow, there is a clear trend toward wider use of bin schemes, including their use as benchmarks to develop and test simplified bulk schemes. We argue that continuing on this path brings fundamental challenges difficult to overcome. The Lagrangian particle-based probabilistic approach is a practical alternative in which the myriad of cloud and precipitation particles present in a natural cloud is represented by a judiciously selected ensemble of point particles called superdroplets or superparticles. Here, the advantages of the Lagrangian particle-based approach when compared to the Eulerian bin methodology are explained, and the prospects of applying the method to more comprehensive cloud simulations—for instance, targeting deep convection or frontal cloud systems—are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Discovering the Role of Grain Boundary Complexions in Materials

Grain boundaries are inherently an area of disorder in polycrystalline materials which define the transport and various other material properties. The relationship between the interfacial chemistry, structure and the material properties is not well understood. Among the various taxonomies for grain boundaries, Grain Boundary Complexion is a relatively new conceptual scheme that relates the structure and kinetic properties of grain boundaries. In this classification scheme, grain boundaries are considered to be distinct three dimensional (the thickness being considerably smaller as compared to the other two dimensions but nonetheless discernible) equilibrium thermodynamic phases abutted between two crystalline phases. The stability and structure of these interfacial phases are dictated by various thermodynamic variables such as temperature, stress (pressure), interfacial chemistry (chemical potential) and most importantly by the energies of the adjoining crystal surfaces. These phases are only stable within the constraint of the adjoining grains. Although these interfacial phases are not stable in bulk form, they can transform from one complexion to another as a function of various thermodynamic variables analogous to the behavior of bulk phases. Examples of different complexions have been reported in various publications. However, a systematic investigation exploring the existence of grain boundary complexions in material systems other than alumina remains to be done. Although the role of interfacial chemistry on grain boundary complexions in alumina has been addressed, a clear understanding of the underlying thermodynamics governing complexion formation is lacking. Finally, the effects of grain boundary complexions in bulk material properties are widely unknown. Factors above urge a thorough exploration of grain boundary complexions in a range of different materials systems The purpose of the current program is to verify the existence of grain boundary complexion in a range of materials systems, and to characterize their structures, range of stability and selected physical properties. First, an Au-based bilayer interfacial phase was discovered at a bicrystal boundary in the Si-Au system. This bilayer transitioned abruptly to an intrinsic (“clean”) grain boundary phase, suggesting first-order phase behavior. This study represents the discovery of grain boundary complexions in a completely new system, i.e., a semiconductor-metal system, giving further support to the expectation that grain boundary complexions are a general phenomenon not limited to any particular class of materials. The TiO 2 -CuO system exhibited four grain boundary interfacial phases: a monolayer, disordered bilayer, disordered trilayer, and non-wetting nanoscale amorphous drop (which likely resulted from dewetting of a nanoscale IGF). SiO 2 contamination was discovered in the TiO 2 -CuO samples, and we hypothesize that this impurity may have caused an “order-disorder” transition to occur. In other words, we expect that pure TiO 2 -CuO may have a higher tendency to exhibit ordered bilayer and trilayer complexions, which may also exhibit a well-defined order-disorder transition temperature. In this effort we have also identified unique complexion transitions in yttria and strontium titanate.

36 MATERIALS SCIENCE↗

DOE OSTI2020

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size. The free energy landscape created by these structural changes links polymorphism, amorphization, “breathing,” “gate opening” and confinement. Specifically, the generality of such behavior arises from commonalities in lattice dynamics and energetics of frameworks containing a combination of strong rigid bonds and weaker more flexible deformation modes. Identifying and describing these common and collective phenomena is the focus of the research on a selected group of zeolites and MOFs. Structural studies using X-ray and neutron diffraction explore the mechanical functionality of these important materials, specifically how framework materials respond to changes in temperature, pressure and guest loading. These structural studies are combined with calorimetric measurements, using techniques uniquely developed in the participating laboratories, of heats of formation, heat capacities and entropies, and guest-host interactions. The experimental thermodynamic studies are complemented by inelastic neutron scattering studies of the lattice dynamics related both to framework vibrations and to guest-host interactions. The report below summarizes the work done at UC Davis, which is complemented by work done at BYU (Woodfield) and Virginia Tech (Ross).

36 MATERIALS SCIENCE↗

DOE OSTI2022

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size. The free energy landscape created by these structural changes links polymorphism, amorphization, “breathing,” “gate opening” and confinement. Specifically, the generality of such behavior arises from commonalities in lattice dynamics and energetics of frameworks containing a combination of strong rigid bonds and weaker more flexible deformation modes. Identifying and describing these common and collective phenomena is the focus of the research on a selected group of zeolites and MOFs. Structural studies using X-ray and neutron diffraction explore the mechanical functionality of these important materials, specifically how framework materials respond to changes in temperature, pressure and guest loading. These structural studies are combined with calorimetric measurements, using techniques uniquely developed in the participating laboratories, of heats of formation, heat capacities and entropies, and guest-host interactions. The experimental thermodynamic studies are complemented by inelastic neutron scattering studies of the lattice dynamics related both to framework vibrations and to guest-host interactions. This research was a collaboration between UC Davis (A. Navrotsky) BYU (B. Woodfield) and Virginia Tech (N. Ross).

36 MATERIALS SCIENCE↗

DOE OSTI2015

The transportation factor in site evaluations for spent nuclear fuel storage and disposal facilities - 15460

New facility siting studies will be necessary to fulfill the Blue Ribbon Commission (BRC) on America's Nuclear Future 2012 recommendation to develop consolidated interim storage (CIS) for spent nuclear fuel in the next decade. Future site evaluations for used nuclear fuel (UNF) storage and disposal facilities must address transportation requirements, especially access to mainline railroads, early in the site selection process. The U.S. Department of Energy (DOE) in 2013 proposed a strategy for managing spent nuclear fuel in accordance with the BRC recommendations by establishing a pilot interim storage facility by 2021 and a consolidated interim storage facility by 2025. The authors demonstrate that currently available geographic information systems and already adopted siting criteria (defining favorable and unfavorable conditions) allow the identification of the transportation portion of a storage facility siting process to begin without delay. Ready access to the mainline rail system is absolutely critical since existing rail access, or easily constructed access, is a highly favorable condition for successful siting. Despite widespread rail abandonments over the past three decades, vast areas of the United States retain mainline rail service or could connect to existing mainlines by building new rail spurs of less than 25-50 miles. This precondition for transportation planning is critical. Planners need to start with the beginning - availability of rail transportation to and from the interim storage facility/facilities. A second step in transportation screening would be to evaluate those potential site locations within 50 miles of existing mainline railroads using other appropriate variables. This effort could begin with the application of the 1984 repository siting guidelines for transportation (10 CFR 960.5-2-7)[1]. Repository surface facilities have essentially the same transportation requirements as storage facilities. The guidelines in 10 CFR 960 provide a readily available template for evaluating sites based on transportation risks, impacts and costs. Initial site screening, after considering proximity to mainline railroads as the precursory step, should evaluate: 1) proximity to highly populated areas; 2) proximity to interstate highways; 3) proximity to environmentally sensitive areas and lands protected by federal, state, or tribal governments; and 4) proximity to military installations, hazardous materials facilities, or other facilities that might impact transportation safety and security.Several challenges exist which prevent effective transportation planning. The diversity of canister and cask types and SNF characteristics and conditions, the increasingly limited rail access at the shipping sites and the ease with which public attention can be marshalled against a waste management program, all suggest that future efforts need to identify potential storage sites that reduce transportation impacts and costs by reducing near-site transportation construction and reduce total system transportation impacts. This can most easily be accomplished by reducing shipping distances in a process that is easily defined and implemented. The paper concludes that the DOE should develop a site screening and evaluation program with transportation as a central consideration. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories

In this work, we present an efficient energy-based method for structural optimization with stochastic electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is based on robust line-search energy minimization in reduced parameter space, exploiting approximate but accurate Hessian information from a surrogate theory, such as density functional theory. The surrogate theory is also used to characterize the potential energy surface, allowing for simple but reliable ways to maximize statistical efficiency while retaining controllable accuracy. We demonstrate the method by finding the minimum DMC energy structures of the selected flake-like aromatic molecules, such as benzene, coronene, and ovalene, represented by 2, 6, and 19 structural parameters, respectively. In each case, the energy minimum is found within two parallel line-search iterations. The method is near-optimal for a line-search technique and suitable for a broad range of applications. It is easily generalized to any electronic structure method where forces and stresses are still under active development and implementation, such as diffusion Monte Carlo, auxiliary-field Monte Carlo, and stochastic configuration interaction, as well as deterministic approaches such as the random-phase approximation. Accurate and efficient means of geometry optimization could shed light on a broad class of materials and molecules, showing high sensitivity of induced properties to structural variables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Orientation-dependent enhanced ionization in acetylene revealed by ultrafast cross-polarized pulse pairs

We investigate the orientation dependence of enhanced ionization (EI) during strong-field-driven nuclear motion in acetylene (C 2 ⁢H 2 ). Here, we both initiate and probe molecular dynamics in acetylene with intense 6-fs cross-polarized pulse pairs, separated by a variable delay. Following multiple ionization by the first pulse, acetylene undergoes simultaneous elongation of the carbon-carbon and carbon-hydrogen bonds, enabling further ionization by the second pulse and the formation of a very highly charged state, [C 2 ⁢H 2 ] 6+ . At small interpulse delays (< 20 fs), this enhancement occurs when the molecule is aligned to the probe pulse. Conversely, at large delays (> 40 fs), formation of [C 2 ⁢H 2 ] 6+ occurs when the molecule is aligned to the pump pulse. By analyzing the polarization and time dependence of sequentially ionized [C 2 ⁢H 2 ] 6+ , we resolve two transient alignments that both contribute to a large increase in the multiple ionization yield. In conclusion, this cross-polarized pulse pair scheme uniquely enables selective probing of deeply bound orbitals, providing new insights on orientation-dependent EI in highly charged hydrocarbons.

Atomic & molecular clusters↗

DOE OSTI2021

Measurement of Deformation Heterogeneity During Shale Swelling Using Digital Image Correlation

Abstract Rock-fluid interactions in shale formations are one of the main sources of wellbore instability issues and inadequate stimulation performance. For better planning of fracturing operations and optimizing production from these reservoirs, it is important to understand the mechanisms behind these interactions. These issues are especially prevalent in clay-rich shales, such as Tuscaloosa Marine Shale, which is the subject of this study. Conventional techniques to quantify these shale-fluid interactions comprise of measuring swelling in powdered rock grains or measurement of deformation in the whole pieces of the core using a linear variable differential transformer and strain gages. However, the contribution from individual laminae to overall deformation cannot be evaluated using these methods. In this study, we developed an experimental setup to evaluate the spatial deformation in shale during interaction with water using digital image correlation (DIC). Deformation of two shale samples, with 34 wt% to 51 wt% clay content, was studied. White paint was used to generate a random speckle pattern on the specimen and then immersed in deionized water. The deformation process was captured using a digital camera and images were analyzed using DIC to quantify the deformation. The implementation of the DIC technique enables the visualization and quantification of spatial deformation in the specimen during interacting with water. The results show the localization of large strains in select laminations. The results provide a better understanding of shale deformation when interacting with water in comparison to traditional measurements that can provide only an average strain value.

Energy & Fuels↗

DOE OSTI2016

SU-F-P-04: Implementation of Dose Monitoring Software: Successes and Pitfalls

Purpose: to successfully install a dose monitoring software (DMS) application to assist in CT protocol and dose management. Methods: Upon selecting the DMS, we began our implementation of the application. A working group composed of Medical Physics, Radiology Administration, Information Technology, and CT technologists was formed. On-site training in the application was supplied by the vendor. The decision was made to apply the process for all the CT protocols on all platforms at all facilities. Protocols were painstakingly mapped to the correct masters, and the system went ‘live’. Results: We are routinely using DMS as a tool in our Clinical Performance CT QA program. It is useful in determining the effectiveness of revisions to existing protocols, and establishing performance baselines for new units. However, the implementation was not without difficulty. We identified several pitfalls and obstacles which frustrated progress. Including: Training deficiencies, Nomenclature problems, Communication, DICOM variability. Conclusion: Dose monitoring software can be a potent tool for QA. However, implementation of the program can be problematic and requires planning, organization and commitment.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Patterns of Precipitation Change and Climatological Uncertainty among CMIP5 Models, with a Focus on the Midlatitude Pacific Storm Track

Projections of modeled precipitation ( P ) change in global warming scenarios demonstrate marked intermodel disagreement at regional scales. Empirical orthogonal functions (EOFs) and maximum covariance analysis (MCA) are used to diagnose spatial patterns of disagreement in the simulated climatology and end-of-century P changes in phase 5 of the Coupled Model Intercomparison Project (CMIP5) archive. The term principal uncertainty pattern (PUP) is used for any robust mode calculated when applying these techniques to a multimodel ensemble. For selected domains in the tropics, leading PUPs highlight features at the margins of convection zones and in the Pacific cold tongue. The midlatitude Pacific storm track is emphasized given its relevance to wintertime P projections over western North America. The first storm-track PUP identifies a sensitive region of disagreement in P increases over the eastern midlatitude Pacific where the storm track terminates, related to uncertainty in an eastward extension of the climatological jet. The second PUP portrays uncertainty in a zonally asymmetric meridional shift of storm-track P , related to uncertainty in the extent of a poleward jet shift in the western Pacific. Both of these modes appear to arise primarily from intermodel differences in the response to radiative forcing, distinct from sampling of internal variability. The leading storm-track PUPs for P and zonal wind change exhibit similarities to the leading uncertainty patterns for the historical climatology, indicating important and parallel sensitivities in the eastern Pacific storm-track terminus region. However, expansion coefficients for climatological uncertainties tend to be weakly correlated with those for end-of-century change.

54 ENVIRONMENTAL SCIENCES↗