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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Atmospheric River Tracking Method Intercomparison Project (ARTMIP): Report of the Second ARTMIP Workshop

Atmospheric rivers (ARs) have for the last decade been broadly recognized for their global and regional significance in mediating energy and water cycles. As a distinct large-scale circulation feature, ARs can be characterized by long, narrow bands of atmospheric moisture transport from the tropics to higher latitudes. They are both an important source of water supply to coastal regions as well as a hazard because of their predisposition to increase flood risk. However, predicting ARs poses a significant challenge to the scientific community, as they exhibit large variability from subseasonal-to-interannual time scales. On multi-decadal and longer time scales, it is unclear how the frequency and intensity of ARs will change with a warming climate. Hence ARs play a significant role in understanding predictability of water cycle variability and extremes as well as becoming a factor in assessing risks to future infrastructures. There is a large body of literature that has explored ARs from both global and regional perspectives and from timescales spanning hourly to centennial. Despite significant progress in understanding ARs, significant gaps remain, e.g., in characterizing the dynamical and thermodynamical processes associated with ARs, improving predictions of ARs at weather and subseasonal-to-seasonal timescales, and understanding and quantifying the impacts of ARs on the design and management of built infrastructures. Furthermore, the consensus definition of ARs remains essentially qualitative, and investigators have had to rely on heuristic definitions of ARs for quantitative studies. In the First Atmospheric River Tracking Method Intercomparison Project (ARTMIP) workshop held in May 2017, it was recognized that (1) there are many heuristic AR tracking algorithms employed in the literature, (2) our quantitative—and possibly qualitative— understanding of ARs and their impacts may depend on the details of the algorithm used, (3) no data set yet exists to systematically explore the impact of AR tracking algorithm choice on scientific results, and (4) the broader scientific community therefore lacks any formal guidance on the advantages and disadvantages of different AR tracking methods. The First ARTMIP workshop defined and launched a multi-tiered intercomparison experiment designed to fill this community need. The first tier of ARTMIP was aimed at understanding the impact of AR algorithms on quantitative baseline statistics and characteristics of ARs, and the second tier includes sensitivity studies designed around specific science questions, such as reanalysis uncertainty and influences associated with climate change. The Second ARTMIP workshop was convened on April 23-24, 2018, as a two-day event, and following the completion of Tier 1 of the ARTMIP effort: an experiment in which most existing AR tracking algorithms were run on a standardized data set of reanalyzed weather conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Morphological Evolution of Multilayer Ni/NiO Thin Film Electrodes during Lithiation

Oxide conversion reactions in lithium ion batteries are challenged by substantial irreversibility associated with significant volume change during the phase separation of an oxide into lithia and metal species (e.g., NiO + 2Li + + 2e – → Ni + Li 2 O). In this work, we demonstrate that the confinement of nanometer-scale NiO layers within a Ni/NiO multilayer electrode can direct lithium transport and reactivity, leading to coherent expansion of the multilayer. The morphological changes accompanying lithiation were tracked in real-time by in-operando X-ray reflectivity (XRR) and ex-situ cross-sectional transmission electron microscopy on well-defined periodic Ni/NiO multilayers grown by pulsed-laser deposition. Comparison of pristine and lithiated structures reveals that the nm-thick nickel layers help initiate the conversion process at the interface and then provide an architecture that confines the lithiation to the individual oxide layers. XRR data reveal that the lithiation process starts at the top and progressed through the electrode stack, layer by layer resulting in a purely vertical expansion. Longer term cycling showed significant reversible capacity (~800 mA h g –1 after ~100 cycles), which we attribute to a combination of the intrinsic bulk lithiation capacity of the NiO and additional interfacial lithiation capacity. These observations provide new insight into the role of metal/metal oxide interfaces in controlling lithium ion conversion reactions by defining the relationships between morphological changes and film architecture during reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Panel Session 3: Prospects for Shared Solutions for Solving the WM Challenges for Small and Emerging Nuclear Countries

This panel focused on sharing WM solutions for small and emerging nuclear countries. As countries with substantial inventories of spent nuclear fuel pursue their national repository programs with varying degrees of progress, countries with only a few reactors and those at the beginning stages of their nuclear programs face a far different and substantial challenge toward developing a national solution. This session brought together a panel of experts from government and industry to explore shared solutions and next steps building off the recent progress made by international organizations and the recent efforts and lessons learned. Panelists with presentations: The Rationale for a Multinational Repository (Sean Tyson); Perspectives on the Future of the Multi-National Repository Concept (Alan Brownstein); Why Would any Country Accept Foreign Spent Nuclear Fuel? (Charles McCombie); Dual Track Strategy for Small Countries (Leon Kegel)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Progress on Fuel Efficiency and Market Adoption - SuperTruck Factsheet

The Department of Energy (DOE) launched the SuperTruck initiative in 2009 with the goal of developing and demonstrating a 50 percent improvement in overall freight efficiency (expressed in a ton-mile per gallon metric) for a heavy-duty Class 8 tractor-trailer. To date, the industry teams participating in the initiative have successfully met or are on track to exceed this goal, leveraging suites of technologies that hold significant potential for market success.

SuperTruck↗
DOE OSTI2016

Evaluation of Pre- and Post- Redevelopment Groundwater Chemical Analyses from LM Monitoring Wells

This report documents the efforts and analyses conducted for the Applied Studies and Technology (AS&T) Ancillary Work Plan (AWP) project titled Evaluation of Pre- and Post- Redevelopment Groundwater Sample Laboratory Analyses from Selected LM Groundwater Monitoring Wells. This effort entailed compiling an inventory of nearly 500 previous well redevelopment events at 16 U.S. Department of Energy Office of Legacy Management (LM) sites, searching the literature for impacts of well redevelopment on groundwater sample quality, and—the focus of this report—evaluating the impacts of well redevelopment on field measurements and sample analytical results. Study Catalyst Monitoring well redevelopment, the surging or high-volume pumping of a well to loosen and remove accumulated sediment and biological build-up from a well, is considered an element of monitoring well maintenance that is implemented periodically during the lifetime of the well to mitigate its gradual deterioration. Well redevelopment has been conducted fairly routinely at a few LM sites in the western United States (e.g., the Grand Junction office site and the Gunnison processing site in Colorado), but at most other sites in this region it is not a routine practice. Also, until recently (2014–2015), there had been no specific criteria for implementing well redevelopment, and documentation of redevelopment events has been inconsistent. A catalyst for this evaluation was the self-identification of these inconsistencies by the Legacy Management Support contractor. As a result, in early 2015 Environmental Monitoring Operations (EMO) staff began collecting and documenting additional field measurements during well redevelopment events. In late 2015, AS&T staff undertook an independent internal evaluation of EMO's well redevelopment records and corresponding pre- and post-well-redevelopment groundwater analytical results. Study Findings Although literature discussions parallel the prevailing industry-wide assumption that well redevelopment is necessary to increase production or to extend the life of a well, no data in the literature indicate that redevelopment affects chemical signatures in monitoring wells. The comprehensive evaluation undertaken for this study also yielded no evidence that redevelopment has any quantifiable or predictable effect on groundwater sample quality. Both short-term and long-term changes in groundwater chemistry were assessed relative to preceding and subsequent well redevelopment events. Although short-term changes in specific conductance or contaminant concentrations likely attributable to well redevelopment were found at some sites, these cases were limited to a small subset of wells in which chemical stratification had been observed. Redevelopment causes mixing of the well water, resulting in short-term impacts, but not in a consistent direction. Long-term groundwater concentration trends of uranium, the primary contaminant of concern at most LM Uranium Mill Tailings Radiation Control Act (UMTRCA) sites, were evaluated for all 16 sites addressed in this study. Based on the data evaluated, there are no apparent impacts of well redevelopment on uranium trends. In most cases where deviations in trends were found, these could be attributed to water level fluctuations or other factors. A few exceptions were found where spikes or marked decreases in uranium concentrations could potentially be related to the preceding well redevelopment, but apparent impacts were neither predictable nor quantifiable. Summary and Recommendations A catalyst for this project was a concern that there was a need for strict criteria for a program-wide approach to well redevelopment at LM sites. There was also an implicit question as to whether well redevelopment was a necessary practice that was being overlooked at some sites. The primary objective of this study was to determine if there are significant differences in laboratory analytical results between pre- and post-redevelopment groundwater samples. Results of this evaluation indicate that this is not the case—groundwater concentrations of uranium, the primary contaminant of concern at most LM UMTRCA sites, generally remained unchanged pre- and post-well-redevelopment. The literature supports redevelopment of monitoring and municipal wells if signs of reduced productivity, biofouling, sediment buildup, or other conditions potentially affecting long-term well integrity are observed. In these cases, use of a downhole camera to examine the condition of the well screen and casing may be useful. However, based on the data sets examined for this study, there is no evidence that well redevelopment is needed in order to obtain samples that have the same chemical concentrations as those in the groundwater. To conclusively demonstrate that point—that is, to define chemical effects—the underlying mechanisms have to be understood. For example, if biofouling is observed in a well and is considered a potential cause of spurious or invalid chemical data, appropriate hypothesis-testing ethodology should be used to test the validity of this claim. Until late 2014, the onset of this project, there was no standard procedure for documenting well redevelopment events; some (perhaps many) had not been captured in the historical record. EMO has made notable progress in this regard since 2015, having established a format for documenting well redevelopment events and associated field measurements, as well as a data repository for capturing those records. This policy should be continued to ensure that all well redevelopment events and associated field observations are recorded and easily tracked.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

TPCpp-10M: Simulated proton-proton collisions in a time projection chamber for AI foundation models

Scientific foundation models hold great promise for advancing nuclear and particle physics by improving analysis precision and accelerating discovery. Yet, progress in this field is often limited by the lack of openly available large scale datasets, as well as standardized evaluation tasks and metrics. Furthermore, the specialized knowledge and software typically required to process particle physics data pose significant barriers to interdisciplinary collaboration with the broader machine learning community. This work introduces a large, openly accessible dataset of 10 million simulated proton-proton collisions, designed to support self-supervised training of foundation models. To facilitate ease of use, the dataset is provided in a common NumPy format. In addition, it includes 70,000 labeled examples spanning three well defined downstream tasks: track finding, particle identification, and noise tagging, to enable systematic evaluation of the foundation model's adaptability. The simulated data are generated using the Pythia Monte Carlo event generator at a center of mass energy of $\sqrt{s}$ = 200 GeV and processed with Geant4 to include realistic detector conditions and signal emulation in the sPHENIX Time Projection Chamber at the Relativistic Heavy Ion Collider, located at Brookhaven National Laboratory. This dataset resource establishes a common ground for interdisciplinary research, enabling machine learning scientists and physicists alike to explore scaling behaviors, assess transferability, and accelerate progress toward foundation models in nuclear and high energy physics. The complete simulation and reconstruction chain is reproducible with the sPHENIX software stack. All data and code locations are provided under Data Accessibility.

Data Analysis, Statistics and Probability (physics↗
DOE OSTI2022

Dipolar molecule emulator of lattice gauge theories (Final Report)

The quantum many-body problem is a great unsolved, cross-cutting challenge in physics that is of fundamental importance. Our understanding of phenomena related to dense quark matter, in particular, is challenged by this practical intractability of classical simulations. Because of the sheer cost and challenge of performing experiments that probe the length and energy scales relevant to such physics, there are practical motivations for finding theoretical methods to address the many-body problem. One promising approach is based on the use of a programmable and controllable analog quantum systems to emulate the physics of many-body problems of interest. While there are currently broad efforts to develop mid- to large-scale quantum computers, we are still likely many years away from such devices outperforming classical supercomputers for useful calculations. Even though digital quantum computers are still at a stage too premature for such tasks, approaches based on analog quantum simulators have advanced rapidly over the past two decades and can now treat many-body problems of interest on small- to medium-scale systems. Tackling the challenging many-body problems of relevance to high energy physics represents one of the great new opportunities and challenges for the field of analog quantum simulation. To address this challenge, this award brought together an interdisciplinary team of physicists with expertise in high energy theory (El-Khadra and Draper), computational and condensed matter physics (Clark), and experimental quantum and atomic, molecular, optical (AMO) science (DeMarco and Gadway), with the goal of developing realistic and optimized strategies for the analog quantum simulation of lattice gauge theories using cold atoms and molecules. This track 1 project included both theoretical and experimental goals, stated as follows. The theory goals were to "develop and verify a novel approach to quantum emulation of (1+1)d quantum link models, based on arrays of trapped quantum spins with long-range interactions." This final project report details the progress made under this award, as well as new research directions developed under this award.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Assessment of critical flaw sizes and crack driving forces during additive manufacturing of metallic materials

Additive manufacturing (AM) of complex engineering components is often plagued by a high susceptibility to cracking, particularly in high-strength metallic materials. While alloy design efforts have made progress in mitigating solidification defects, there remains a need for mechanistic guidelines to predict susceptibility to solid-state cracking. To address this gap, driving forces for the growth of melt pool cracks are calculated across a wide range of alloys using an efficient computational framework. Calculations are coupled with rapid single track laser experiments to elucidate trends in cracking from laser melting. The analyses conducted here highlight the important role of material properties in susceptibility to cracking, notably fracture toughness and elastic modulus. An important finding is that residual stresses that are limited in magnitude to the yield stress of the material are likely insufficient to drive cracking during cooling. Furthermore, the implications of these results are discussed in the context of alloy design for AM and residual stress accumulation during AM.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Energy storage in combined gas-electric energy transitions models: The case of California

California’s vision for a net-zero future by 2045 relies heavily on variable renewable energy systems. Thus, energy storage - particularly long-duration storage - could play a fundamental role in reliably supplying low-carbon electricity. We study energy storage using the BRIDGES model, a combined gas-electric capacity expansion model for California across multiple investment periods (2025-2045), modeled with progressively decreasing carbon emission targets to a zero emissions by 2045. This least-cost optimization model includes renewable gas production via power-to-gas, long-term storage of energy in gaseous form, electric energy storage such as through batteries and hydrogen storage, and renewable energy generation, all with capacity tracking and investment. Multiple scenarios are evaluated to examine the sensitivity of the optimal storage portfolio to system-level and sector-level parameters. The scenario results show that all electric energy storage systems - which vary in storage duration - are deployed and required in a net-zero California in 2045, amounting to around 75 GW of storage capacity. Lithium ion systems make up approximately 80% of this power capacity and supply most short-run storage needs. Hydrogen storage - in the form of a power-to-gas-to-power system - emerges as a replacement to conventional natural gas storage, comprising most of the total energy storage capacity (~ 4 TWh). This capacity is less than 5% of the current natural gas storage capacity (94 TWh), indicating sufficient room for repurposing part of the gas infrastructure. A demand-side sensitivity analysis proves that higher electricity demand correlates with more builds of Li-ion batteries, while higher industrial heat demand leads to more builds of long-duration storage systems in a net-zero economy. Furthermore, power-to-gas systems satisfy part of the industrial heat demand by locally supplying renewable gas, which overtakes the traditional centralized gas storage and transfers through pipelines, casting significant doubts on the future of the large-scale gas infrastructure.

03 NATURAL GAS↗
DOE OSTI2015

Improving models to predict phenological responses to global change

The term phenology describes both the seasonal rhythms of plants and animals, and the study of these rhythms. Plant phenological processes, including, for example, when leaves emerge in the spring and change color in the autumn, are highly responsive to variation in weather (e.g. a warm vs. cold spring) as well as longer-term changes in climate (e.g. warming trends and changes in the timing and amount of rainfall). We conducted a study to investigate the phenological response of northern peatland communities to global change. Field work was conducted at the SPRUCE experiment in northern Minnesota, where we installed 10 digital cameras. Imagery from the cameras is being used to track shifts in plant phenology driven by elevated carbon dioxide and elevated temperature in the different SPRUCE experimental treatments. Camera imagery and derived products (“greenness”) is being posted in near-real time on a publicly available web page (http://phenocam.sr.unh.edu/webcam/gallery/). The images will provide a permanent visual record of the progression of the experiment over the next 10 years. Integrated with other measurements collected as part of the SPRUCE program, this study is providing insight into the degree to which phenology may mediate future shifts in carbon uptake and storage by peatland ecosystems. In the future, these data will be used to develop improved models of vegetation phenology, which will be tested against ground observations collected by a local collaborator.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Five-Year Biochemical Results, Toxicity, and Patient-Reported Quality of Life After Delivery of Dose-Escalated Image Guided Proton Therapy for Prostate Cancer

Purpose: To report clinical outcomes in patients treated with image guided proton therapy (PT) for localized prostate cancer. Methods and Materials: The medical records of 1327 men were reviewed. Each man was enrolled on an outcomes tracking study. Dual enrollment on a prospective clinical trial was allowed. Each patient was treated for localized prostate cancer with PT at our institution between 2006 and 2010. Ninety-eight percent of patients received 78 Gy (radiobiological equivalent [RBE]) or higher; 18% received androgen deprivation therapy (ADT). The 5-year freedom from biochemical progression (FFBP), distant metastasis-free survival, and cause-specific survival rates are reported for each risk group. Data on patient-reported quality of life and high-grade toxicities were prospectively collected and reported. A multivariate analysis was performed to identify clinical predictors of biochemical failure and urologic toxicity. Results: The median follow-up time was 5.5 years. The 5-year FFBP rates were 99%, 94%, and 74% in low-risk, intermediate-risk, and high-risk patients, respectively. The actuarial 5-year rates of late grade 3+ Common Terminology Criteria for Adverse Events, version 4.0, gastrointestinal (GI) and genitourinary (GU) toxicity were 0.6% and 2.9%, respectively. Multivariate analysis showed a significant correlation between grade 3+ GU toxicity and pretreatment prostate reductive procedures (P<.0001), prostate volume (P=.0085), pretreatment α-blockers (P=.0067), diabetes (P=.0195), and dose–volume histogram parameters (P=.0208). The median International Prostate Symptom Scores pretreatment scores and scores at 5 years after treatment were 7 and 7, respectively. The mean Expanded Prostate Cancer Index Composite (EPIC) scores significantly declined for sexual summary for patients not receiving ADT (from 67 to 53) between baseline and 5 years. Conclusions: Image guided PT provided excellent biochemical control rates for patients with localized prostate cancer. The actuarial rates of high-grade toxicity were low after PT. From pretreatment to 5 years of follow-up, a significant decline was found only in mean EPIC sexual summary scores. Prospective clinical studies are needed to determine the comparative effectiveness of PT and other radiation treatment strategies.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2026

pH-Driven Restructuring of Hydration Layers and Cation Adsorption at the Alumina–Water Interface

Oxide−water interfaces underpin ion separations, catalysis, and electrochemical energy technologies, where the electrical double layer (EDL) controls adsorption, transport, and reactivity. However, the molecular-scale links between pHdependent surface protonation, hydration-layer structure, and counterion adsorption remain poorly defined. Here, we combine in situ crystal truncation rod (CTR) and resonant anomalous X-ray reflectivity (RAXR) with streaming potential measurements and ab initio molecular dynamics (AIMD) simulations to resolve the chemical and structural evolution of the EDL at the single-crystal alumina (012)−water interface in 10 mM Rb + over pH 3−12. CTR measurements reveal two distinct adsorbed water layers at ∼2.2 and ∼3.5 Å above the surface. Each water layer shifts toward the substrate at transition pHs near 6.5 and 10.6, respectively, reflecting changes in primary hydration layer structure in response to the deprotonation of bridging and terminal aluminol groups. RAXR shows a 10-fold increase in Rb + coverage and a decrease in mean adsorption height from ∼3.5 to ∼2.7 Å with increasing pH, indicating enhanced counterion binding accompanied by Stern layer contraction. Streaming potential measurements demonstrate that the zeta potential, i.e., the potential at the hydrodynamic shear plane, is positive at pH 3 and becomes negative at pH ≥ 3.5. The negative charge magnitude increases with increasing pH, consistent with progressive surface deprotonation at higher pH. AIMD identifies inner- and outer-sphere Rb+ complexes whose adsorption heights and coordination geometries depend sensitively on the protonation state of surface oxygens, providing atomistic support for the experimentally inferred trends. These measurements establish two discrete, site-specific pH transitions in hydration-layer structure that track aluminol (de)protonation and quantitatively link them to a pH-driven contraction of the Stern layer (increasing Rb + coverage and decreasing adsorption height). This provides a direct structural basis for connecting surface acid−base chemistry to ion binding distances at an oxide−water interface.

Adsorption↗
DOE OSTI2026

pH-Driven Restructuring of Hydration Layers and Cation Ad-sorption at the Alumina-Water Interface

Oxide-water interfaces underpin ion separation, catalysis, and electrochemical energy technologies, where the electrical double layer (EDL) controls adsorption, transport, and reactivity. Yet, the molecular-scale link between pH-dependent surface protonation, hydration-layer structure, and counter-ion adsorption remains poorly defined. Here, we combine in situ crystal truncation rod (CTR) and resonant anomalous X-ray reflectivity (RAXR) with streaming potential measurements and ab initio molecular dynamics (AIMD) simulations to resolve the chemical and structural evolution of the EDL at the single-crystal alumina (012)-water interface in 10 mM Rb+ over pH 3-12. CTR measurements reveal two distinct adsorbed water layers at ~2.2 and ~3.5 Å above the surface that each shift toward the substrate at transition pHs near 6.5 and 10.6, respectively, directly reflecting changes in primary hydration layer structure in response to the deprotonation of bridging and terminal aluminol groups. RAXR shows a 10-fold increase in Rb+ coverage and a decrease in mean adsorption height from ~3.5 to ~2.7 Å with increasing pH, indicating enhanced counter-ion binding accompanied by Stern layer contraction. Streaming potential measurements demonstrate that the zeta potential, i.e., potential at the hydrodynamic shear plane, is positive at pH 3 and becomes negative at pH ≥3.5. This negative charge magnitude increases with increasing pH, consistent with progressive surface deprotonation at higher pH. AIMD identifies inner- and outer-sphere Rb+ complexes whose adsorption heights and coordination geometries depend sensitively on the protonation state of surface oxygens, providing atomistic support for the experimentally inferred trends. These measurements establish two discrete, site-specific pH transitions in hydration-layer structure that track aluminol (de)protonation and quantitatively link them to a pH-driven contraction of the Stern layer (increasing Rb+ coverage and decreasing adsorption height). This provides a direct structural basis for connecting surface acid-base chemistry to ion binding distances at an oxide-water interface.

Electrical double layer (EDL), Surface protonation↗
DOE OSTI2024

Using a particle-in-cell model for accelerator control room applications

Many accelerator control rooms rely on envelope models to simulate beam dynamics because they are fast and accurate at tracking the beam core. Particle-in-Cell (PIC) models, however, can track particles inside and outside the core and, with the improvements of computers, are now fast enough to be used in control rooms. The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory is currently developing a tool to use a Particle-in-Cell model for control room applications. This report covers the progress so far and the future goals of using PyORBIT, a Particle-in-Cell simulation model, in the SNS control room.

Cathey, Brandon↗
DOE OSTI2014

Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations

The vibrational coarse structure and the band shapes of electronic absorption spectra are often dominated by just a few molecular vibrations. By contrast, the simulation of the vibronic structure even in the simplest theoretical models usually requires the calculation of the entire set of normal modes of vibration. Here, we exploit the idea of the mode-tracking protocol [M. Reiher and J. Neugebauer, J. Chem. Phys. 118, 1634 (2003)] in order to directly target and selectively calculate those normal modes which have the largest effect on the vibronic band shape for a certain electronic excitation. This is achieved by defining a criterion for the importance of a normal mode to the vibrational progressions in the absorption band within the so-called “independent mode, displaced harmonic oscillator” (IMDHO) model. We use this approach for a vibronic-structure investigation for several small test molecules as well as for a comparison of the vibronic absorption spectra of a truncated chlorophyll a model and the full chlorophyll a molecule. We show that the method allows to go beyond the often-used strategy to simulate absorption spectra based on broadened vertical excitation peaks with just a minimum of computational effort, which in case of chlorophyll a corresponds to about 10% of the cost for a full simulation within the IMDHO approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

SU-E-T-353: Effects of Time and Temperature On a Potential Reusable 3D Dosimeter

Purpose: Preliminary studies of a novel, optically-clearing PRESAGE 3D dosimeter formulation (Presage-RU) demonstrated potential reusability. This study investigates the effects of time and temperature on the accuracy and reusability of Presage-RU, and reports on progress toward developing a reusable 3D dosimeter. Methods: Presage-RU was cast as small volume samples (1×1×4.5cm). The effect of dose response sensitivity with reirradiation and time was evaluated by irradiating samples from 0–10Gy, measuring change in optical density (ΔOD), clearing at room temperature (RT) (5–7 days to fully clear), and then repeating for a total of 5 irradiations. Effects of heating on clearing rate were investigated by irradiating samples to 8Gy, then tracking measurements with samples held at RT, 35°C, and 45°C. Two cylindrical dosimeters (11cm diameter, 9.5cm length) were evaluated for dosimetric accuracy when stored at RT and −3°C prior to irradiation. Plans delivered were 2 overlapping AP fields (RT) and VMAT (-3°C). Results: Heating the dosimeters reduced the clearing half-life from 16.3h at RT to 5.8h (35°C) and 5.1h (45°C), but also increased background ΔOD by 1.7x (35°C) and 2.3x (45°C). Reductions in dose response were more closely linked to age than reirradiation, and storage at RT showed pronounced desensitization from dosimeter edges. These results suggest desensitization from oxygen diffusion. It should be noted that atmospheric diffusion into the dosimeter is not seen in standard, single-use PRESAGE, and is likely caused by differences in the Presage-RU polyurethane matrix. The dosimeter kept in cold storage, however, showed no evidence of desensitization and exhibited accuracy on par with standard PRESAGE with a 3%/3mm 3D gamma passing rate of 98.1%. Conclusions: Presage-RU is sensitive to storage temperatures and time, both of which affect oxygen diffusion and subsequent desensitization. Development shows promising progress with further formulation optimization as the next step toward achieving a successful reusable 3D dosimeter. This work was supported by NIH R01CA100835. John Adamovics is the president of Heuris Inc., which commercializes PRESAGE.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Lattice Monte Carlo simulation of Galilei variant anomalous diffusion

The observation of an increasing number of anomalous diffusion phenomena motivates the study to reveal the actual reason for such stochastic processes. When it is difficult to get analytical solutions or necessary to track the trajectory of particles, lattice Monte Carlo (LMC) simulation has been shown to be particularly useful. To develop such an LMC simulation algorithm for the Galilei variant anomalous diffusion, we derive explicit solutions for the conditional and unconditional first passage time (FPT) distributions with double absorbing barriers. According to the theory of random walks on lattices and the FPT distributions, we propose an LMC simulation algorithm and prove that such LMC simulation can reproduce both the mean and the mean square displacement exactly in the long-time limit. However, the error introduced in the second moment of the displacement diverges according to a power law as the simulation time progresses. We give an explicit criterion for choosing a small enough lattice step to limit the error within the specified tolerance. We further validate the LMC simulation algorithm and confirm the theoretical error analysis through numerical simulations. The numerical results agree with our theoretical predictions very well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗