Search NASA⌕ Search

SEARCH · Search NASA

Results for “Avoidance”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Whole Brain Irradiation With Hippocampal Sparing and Dose Escalation on Multiple Brain Metastases: A Planning Study on Treatment Concepts

Purpose: To develop a new treatment planning strategy in patients with multiple brain metastases. The goal was to perform whole brain irradiation (WBI) with hippocampal sparing and dose escalation on multiple brain metastases. Two treatment concepts were investigated: simultaneously integrated boost (SIB) and WBI followed by stereotactic fractionated radiation therapy sequential concept (SC). Methods and Materials: Treatment plans for both concepts were calculated for 10 patients with 2-8 brain metastases using volumetric modulated arc therapy. In the SIB concept, the prescribed dose was 30 Gy in 12 fractions to the whole brain and 51 Gy in 12 fractions to individual brain metastases. In the SC concept, the prescription was 30 Gy in 12 fractions to the whole brain followed by 18 Gy in 2 fractions to brain metastases. All plans were optimized for dose coverage of whole brain and lesions, simultaneously minimizing dose to the hippocampus. The treatment plans were evaluated on target coverage, homogeneity, and minimal dose to the hippocampus and organs at risk. Results: The SIB concept enabled more successful sparing of the hippocampus; the mean dose to the hippocampus was 7.55 {+-} 0.62 Gy and 6.29 {+-} 0.62 Gy, respectively, when 5-mm and 10-mm avoidance regions around the hippocampus were used, normalized to 2-Gy fractions. In the SC concept, the mean dose to hippocampus was 9.8 {+-} 1.75 Gy. The mean dose to the whole brain (excluding metastases) was 33.2 {+-} 0.7 Gy and 32.7 {+-} 0.96 Gy, respectively, in the SIB concept, for 5-mm and 10-mm hippocampus avoidance regions, and 37.23 {+-} 1.42 Gy in SC. Conclusions: Both concepts, SIB and SC, were able to achieve adequate whole brain coverage and radiosurgery-equivalent dose distributions to individual brain metastases. The SIB technique achieved better sparing of the hippocampus, especially when a10-mm hippocampal avoidance region was used.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Computerized System for Safety Verification of External Beam Radiation Therapy Planning

Purpose: To report an assessment of in-house software, Verifier, developed to improve efficacy and efficiency of the radiation therapy (RT) treatment planning process and quality control review (QCR). Methods and Materials: Radiation therapy plan parameters retrieved from our treatment planning database are used by automated tests to give 75 types of warnings, such as prescription and plan discrepancies. The software is continuously updated on the basis of new issues, ideas, and planning policies. Verifier was retrospectively assessed (2007-2015) by examining impact on treatment plan revisions, frequency of quality improvement incident reports of avoidable RT plan-related safety events, unaddressed issues, and staff efficiency. Results: Plan revisions for specific issues declined dramatically in response to implementation of corresponding Verifier tests. Between 2012 and 2015 our institution's total rate of plan revisions dropped from 18.0% to 11.2%. Between 2008 and 2015 specific tests were added to Verifier while the rate of corresponding avoidable safety events was reduced from 0.34% to 0.00% over the same period. Simulations suggest Verifier saves approximately 2 to 5 minutes per QCR. Conclusions: The decrease in quantifiable metrics of plan revisions and incident reports suggests automatic RT plan-checking software enhances patient safety and clinical efficiency. Although only modest time savings may be gained using Verifier for the QCR itself, the greater impact on efficiency is through avoiding late-stage plan modifications and improving documentation via automation. We encourage other institutions to consider working toward adding similar technologies to enhance their RT quality assurance programs.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Post-growth thermal oxidation of wurtzite InN thin films into body-center cubic In{sub 2}O{sub 3} for chemical/gas sensing applications

Post-growth thermal oxidations of InN have been studied using high-resolution x-ray diffraction (HRXRD) and secondary ion-mass spectroscopy (SIMS). The InN thin films, having relative high crystal quality, were grown by metal–organic chemical vapor deposition (MOCVD) on c-sapphire substrates using InGaN/GaN buffer layers. HRXRD reveals that oxidation of wurtzite InN into body-center cubic In{sub 2}O{sub 3} occurred at elevated temperatures. A Si{sub 3}N{sub 4} encapsulation improves the crystal quality of In{sub 2}O{sub 3} oxidized by using conventional rapid thermal annealing (RTA) but it results in the presence of undesired metallic indium. Cycle-RTA not only improves the crystal quality but also avoids the byproduct of metallic indium. SIMS depth profile, using contaminate elements as the ‘interface markers,’ provide evidence that the oxidation of InN is dominated by oxygen inward diffusion mechanism. Together with the HRXRD results, we conclude that the crystal quality of the resultant In{sub 2}O{sub 3}/InN heterostructure is mainly controlled by the balance between the speeds of oxygen diffusion and InN thermal dissociation, which can be effectively tuned by cycle-RTA. The obtained In{sub 2}O{sub 3}/InN heterostructures can be fundamental materials for studying high speed chemical/gas sensing devices. - Graphical abstract: Oxidation of h-InN into bcc-In{sub 2}O{sub 3} has been realized at elevated temperatures. A Si{sub 3}N{sub 4} cap improves the crystal quality of In{sub 2}O{sub 3} oxidized by conventional RTA but it results in the presence of undesired metallic indium. Cycle-RTA not only improves the crystal quality but also avoids the byproduct of metallic indium. SIMS depth profiles provide evidence that the oxidation of InN is dominated by oxygen inward diffusion mechanism. The crystal quality of the resultant In{sub 2}O{sub 3}/InN heterostructure is mainly controlled by the balance between the speeds of oxygen diffusion and InN thermal dissociation, which can be effectively tuned by cycle-RTA. - Highlights: • Oxidation of h-InN into bcc-In{sub 2}O{sub 3} has been realized at elevated temperatures. • Si{sub 3}N{sub 4} cap improves In{sub 2}O{sub 3} quality obtained by RTA but results in undesired indium. • Cycle-RTA not only improves the quality but also avoids the byproduct of indium. • The oxidation of InN is dominated by oxygen inward diffusion mechanism. • Cycle-RTA tunes the speeds of oxygen diffusion and InN thermal dissociation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The role of polymer films on the oxidation of magnetite nanoparticles

A detailed investigation about the role of polymer films on the oxidation process of magnetite nanoparticles (∼7 nm diameter), under laser irradiation is performed employing micro Raman spectroscopy. To support this investigation, Fe{sub 3}O{sub 4}-np are synthesized by the co-precipitation method and assembled layer-by-layer with sodium sulfonated polystyrene (PSS). Polymer films (Fe{sub 3}O{sub 4}-np/PSS){sub n} with n=2,3,5,7,10 and 25 bilayers are employed as a model system to study the oxidation process under laser irradiation. Raman data are further processed by principal component analysis. Our findings suggest that PSS protects Fe{sub 3}O{sub 4}-np from oxidation when compared to powder samples, even for the sample with the greater number of bilayers. Further, the oxidation of magnetite to maghemite occurs preferably for thinner films up to 7 bilayers, while the onset for the formation of the hematite phase depends on the laser intensity for thicker films. Water takes part on the oxidation processes of magnetite, the oxidation/phase transformation of Fe{sub 3}O{sub 4}-np is intensified in films with more bilayers, since more water is included in those films. Encapsulation of Fe{sub 3}O{sub 4}-np by PSS in layer-by-layer films showed to be very efficient to avoid the oxidation process in nanosized magnetite. - Graphical abstract: Encapsulation of Fe{sub 3}O{sub 4}-np by PSS in layer-by-layer films avoids the oxidation and phase transformation of nanosized magnetite. - Highlights: • (Fe{sub 3}O{sub 4}-np/PSS){sub n} nanofilms, with n=2 up to 25, where layer-by-layer assembled. • The influence of film architecture on the Fe{sub 3}O{sub 4}-np oxidation was investigated through Raman spectroscopy. • Encapsulation of Fe{sub 3}O{sub 4}-np by PSS showed to be very efficient to avoid the Fe{sub 3}O{sub 4}-np oxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

IMRT treatment of anal cancer with a scrotal shield

The risk of sterility in males undergoing radiotherapy in the pelvic region indicates the use of a shielding device, which offers protection to the testes for patients wishing to maintain fertility. The use of such devices in the realm of intensity-modulated radiotherapy (IMRT) in the pelvic region can pose many obstacles during simulation, treatment planning, and delivery of radiotherapy. This work focuses on the development and execution of an IMRT plan for the treatment of anal cancer using a scrotal shielding device on a clinical patient. An IMRT plan was developed using Eclipse treatment planning system (Varian Medical Systems, Palo Alto, CA), using a wide array of gantry angles as well as fixed jaw and fluence editing techniques. When possible, the entire target volume was encompassed by the treatment field. When the beam was incident on the scrotal shield, the jaw was fixed to avoid the device and the collimator rotation optimized to irradiate as much of the target as possible. This technique maximizes genital sparing and allows minimal irradiation of the gonads. When this fixed-jaw technique was found to compromise adequate coverage of the target, manual fluence editing techniques were used to avoid the shielding device. Special procedures for simulation, imaging, and treatment verification were also developed. In vivo dosimetry was used to verify and ensure acceptable dose to the gonads. The combination of these techniques resulted in a highly conformal plan that spares organs and risk and avoids the genitals as well as entrance of primary radiation onto the shielding device.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

Radiation dermatitis caused by a bolus effect from an abdominal compression device

American Association of Physicists in Medicine (AAPM) Task Group 176 evaluated the dosimetric effects caused by couch tops and immobilization devices. The report analyzed the extensive physics-based literature on couch tops, stereotactic body radiation therapy (SBRT) frames, and body immobilization bags, while noting the scarcity of clinical reports of skin toxicity because of external devices. Here, we present a clinical case report of grade 1 abdominal skin toxicity owing to an abdominal compression device. We discuss the dosimetric implications of the utilized treatment plan as well as post hoc alternative plans and quantify differences in attenuation and skin dose/build-up between the device, a lower-density alternative device, and an open field. The description of the case includes a 66-year-old male with HER2 amplified poorly differentiated distal esophageal adenocarcinoma treated with neoadjuvant chemo-radiation and the use of an abdominal compression device. Radiation was delivered using volumetric modulated arc therapy (VMAT) with 2 arcs using abdominal compression and image guidance. The total dose was 50.4 Gy delivered over 40 elapsed days. With 2 fractions remaining, the patient developed dermatitis in the area of the compression device. The original treatment plan did not include a contour of the device. Alternative post hoc treatment plans were generated, one to contour the device and a second with anterior avoidance. In conclusion, replanning with the device contoured revealed the bolus effect. The skin dose increased from 27 to 36 Gy. planned target volume (PTV) coverage at 45 Gy was reduced to 76.5% from 95.8%. The second VMAT treatment plan with an anterior avoidance sector and more oblique beam angles maintained PTV coverage and spared the anterior wall, however at the expense of substantially increased dose to lung. This case report provides an important reminder of the bolus effect from external devices such as abdominal compression. Special consideration must be given to contour and/or avoiding beam entrance to the device, and to the use of such devices in patients who may have heightened radiosensitivity, such as those who are human immunodeficiency virus (HIV)–positive.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2017

Biological implications of selenium in adolescent rats exposed to binge drinking: Oxidative, immunologic and apoptotic balance

Alcohol intermittent binge drinking (BD) during adolescence decreases the levels of selenium (Se), a trace element that plays a key biological role against oxidative damage in hepatocytes through different selenoproteins such as the antioxidant enzymes glutathione peroxidases (GPx1 and Gpx4) and selenoprotein P (SelP). In this context, it has been found that GPx4 has an essential antioxidant role in mitochondria modulating the apoptosis and NF-kB activation (a factor intimately related to apoptosis and immune function). To further investigate the effectiveness of selenium supplementation in oxidative balance, inflammation and apoptosis, the present study examined the protective effects of 0.4 ppm of dietary selenite administrated to adolescent rats exposed to BD. BD consumption depleted Se deposits in all the tissues studied. In liver, GPx1 activity and expression were decreased leading to protein and lipid hepatic oxidation. Moreover GPx4 and NF-kB expression were also decreased in liver, coinciding with an increase in caspase-3 expression. This hepatic profile caused general liver damage as shown the increased serum transaminases ratio AST/ALT. Proinflammatory serum citokines and chemocines were decreased. Se supplementation therapy used restored all these values, even AST levels. These findings suggest for first time that Se supplementation is a good strategy against BD liver damage during adolescence, since it increases GPx1 and GPx4 expression and avoids NF-kB downregulation and caspase-3 upregulation, leading to a better oxidative, inflammatory and apoptotic liver profile. The therapy proposed could be considered to have a great biological efficacy and to be suitable for BD exposed teenagers in order to avoid future hepatic complications. - Highlights: • Binge drinking exposition increases ratio AST/ALT and caspase-3 expression. • Binge drinking also decreases citokines, chemocines and GPx4 and NF-kB expression. • Se supplementation therapy improves oxidative, inflammatory and apoptotic liver profile. • The therapy proposed could suitable in BD exposition to avoid hepatic complications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

A life cycle approach to the management of household food waste - A Swedish full-scale case study

Research Highlights: > The comparison of three different methods for management of household food waste show that anaerobic digestion provides greater environmental benefits in relation to global warming potential, acidification and ozone depilation compared to incineration and composting of food waste. Use of produced biogas as car fuel provides larger environmental benefits compared to a use of biogas for heat and power production. > The use of produced digestate from the anaerobic digestion as substitution for chemical fertilizer on farmland provides avoidance of environmental burdens in the same ratio as the substitution of fossil fuels with produced biogas. > Sensitivity analyses show that results are highly sensitive to assumptions regarding the environmental burdens connected to heat and energy supposedly substituted by the waste treatment. - Abstract: Environmental impacts from incineration, decentralised composting and centralised anaerobic digestion of solid organic household waste are compared using the EASEWASTE LCA-tool. The comparison is based on a full scale case study in southern Sweden and used input-data related to aspects such as source-separation behaviour, transport distances, etc. are site-specific. Results show that biological treatment methods - both anaerobic and aerobic, result in net avoidance of GHG-emissions, but give a larger contribution both to nutrient enrichment and acidification when compared to incineration. Results are to a high degree dependent on energy substitution and emissions during biological processes. It was seen that if it is assumed that produced biogas substitute electricity based on Danish coal power, this is preferable before use of biogas as car fuel. Use of biogas for Danish electricity substitution was also determined to be more beneficial compared to incineration of organic household waste. This is a result mainly of the use of plastic bags in the incineration alternative (compared to paper bags in the anaerobic) and the use of biofertiliser (digestate) from anaerobic treatment as substitution of chemical fertilisers used in an incineration alternative. Net impact related to GWP from the management chain varies from a contribution of 2.6 kg CO{sub 2}-eq/household and year if incineration is utilised, to an avoidance of 5.6 kg CO{sub 2}-eq/household and year if choosing anaerobic digestion and using produced biogas as car fuel. Impacts are often dependent on processes allocated far from the control of local decision-makers, indicating the importance of a holistic approach and extended collaboration between agents in the waste management chain.

09 BIOMASS FUELS↗
DOE OSTI2011

Environmental evaluation of municipal waste prevention

Highlights: > Influence of prevention on waste management systems, excluding avoided production, is relatively minor. > Influence of prevention on overall supply chain, including avoided production is very significant. > Higher relative benefits of prevention are observed in waste management systems relying mainly on landfills. - Abstract: Waste prevention has been addressed in the literature in terms of the social and behavioural aspects, but very little quantitative assessment exists of the environmental benefits. Our study evaluates the environmental consequences of waste prevention on waste management systems and on the wider society, using life-cycle thinking. The partial prevention of unsolicited mail, beverage packaging and food waste is tested for a 'High-tech' waste management system relying on high energy and material recovery and for a 'Low-tech' waste management system with less recycling and relying on landfilling. Prevention of 13% of the waste mass entering the waste management system generates a reduction of loads and savings in the waste management system for the different impacts categories; 45% net reduction for nutrient enrichment and 12% reduction for global warming potential. When expanding our system and including avoided production incurred by the prevention measures, large savings are observed (15-fold improvement for nutrient enrichment and 2-fold for global warming potential). Prevention of food waste has the highest environmental impact saving. Prevention generates relatively higher overall relative benefit for 'Low-tech' systems depending on landfilling. The paper provides clear evidence of the environmental benefits of waste prevention and has specific relevance in climate change mitigation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2012

Separate collection of household food waste for anaerobic degradation - Comparison of different techniques from a systems perspective

Highlight: Black-Right-Pointing-Pointer Four modern and innovative systems for household food waste collection are compared. Black-Right-Pointing-Pointer Direct emissions and resource use were based on full-scale data. Black-Right-Pointing-Pointer Conservation of nutrients/energy content over the system was considered. Black-Right-Pointing-Pointer Systems with high energy/nutrient recovery are most environmentally beneficial. - Abstract: Four systems for household food waste collection are compared in relation the environmental impact categories eutrophication potential, acidification potential, global warming potential as well as energy use. Also, a hotspot analysis is performed in order to suggest improvements in each of the compared collection systems. Separate collection of household food waste in paper bags (with and without drying prior to collection) with use of kitchen grinders and with use of vacuum system in kitchen sinks were compared. In all cases, food waste was used for anaerobic digestion with energy and nutrient recovery in all cases. Compared systems all resulted in net avoidance of assessed environmental impact categories; eutrophication potential (-0.1 to -2.4 kg NO{sub 3}{sup -}eq/ton food waste), acidification potential (-0.4 to -1.0 kg SO{sub 2}{sup -}eq/ton food waste), global warming potential (-790 to -960 kg CO{sub 2}{sup -}eq/ton food waste) and primary energy use (-1.7 to -3.6 GJ/ton food waste). Collection with vacuum system results in the largest net avoidance of primary energy use, while disposal of food waste in paper bags for decentralized drying before collection result in a larger net avoidance of global warming, eutrophication and acidification. However, both these systems not have been taken into use in large scale systems yet and further investigations are needed in order to confirm the outcomes from the comparison. Ranking of scenarios differ largely if considering only emissions in the foreground system, indicating the importance of taking also downstream emissions into consideration when comparing different collection systems. The hot spot identification shows that losses of organic matter in mechanical pretreatment as well as tank connected food waste disposal systems and energy in drying and vacuum systems reply to the largest impact on the results in each system respectively.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Power and particle exhaust for the ARC fusion power plant

To successfully show that fusion is an attractive energy source, the ARCTM fusion power plant will need to operate with a robust, integrated power and particle exhaust solution. To maximise ARC’s fusion power output while avoiding excessive erosion of the plasma-facing components, we will need to radiatively dissipate most of the power crossing the last-closed flux surface, injecting radiating impurities such as argon or neon to access divertor detachment. Divertor detachment will need to be integrated with a high-performance core plasma, and with efficient impurity pumping to prevent the accumulation of helium ash in the core. To access and control detachment in high-performance plasmas, we have designed ARC with up–down-symmetric divertors, with secondary X-points in long, tightly baffled outer legs. Using a core-edge modelling workflow, we predict that with this divertor design, ARC will access detachment with modest argon seeding in the divertor (c Ar,div ∼0.9%), which should have minimal impact on the core ( Z eff,core <0.5) for reasonable argon enrichment (c Ar,div /c Ar,core =6). Due to the high predicted divertor neutral pressure (p div ∼20 Pa), we predict that ARC will sufficiently pump helium to limit ash accumulation in the core (c He,core <2%) for a helium enrichment of c He,div /c He,core =0.4. ARC’s divertor design is expected to increase the stability of a detachment front in the outer divertor leg, helping to prevent divertor reattachment during smaller heat-flux transients such as scrape-off-layer filaments associated with the quasi-continuous exhaust regime. However, this buffering will not be sufficient to prevent divertor reattachment during large type-I edge-localised modes (ELMs), and as such these will need to be avoided on ARC. Experiments on SPARC will be used to select an integrated scenario which avoids or mitigates type-I-ELMs while maintaining access to detachment, good core fusion performance and sufficient impurity exhaust. SPARC experiments will also be used to finalise ARC’s divertor design, by studying the impact of magnetic and first-wall geometry on detachment stability, impurity enrichment and neutral baffling under conditions similar to those expected for ARC. In conclusion, our analysis finds that ARC will have a viable power and particle exhaust solution which is compatible with high-power operations, and this solution will be validated in experiments on SPARC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

The Value of Reversible Carbon Storage in a Zero-Emissions World

Atmospheric carbon dioxide removal (CDR) is required to stabilize global temperature. CDR can be achieved via ecosystem-based approaches that are cost-effective but reversible (e.g., soil and forest management) or by more durable but expensive approaches (e.g., direct air capture coupled with geologic storage). Here, we examine trade-offs between these approaches, focusing on timing, climate impacts, and cost. We simulated reversible carbon accrual for a range of CDR contract structures using a general minimalist model of ecosystem carbon cycling, and parameterized it to simulate US agricultural soil management─specifically cover cropping─as a case study. We then quantified the resulting impact on atmospheric carbon and global temperature using a climate model emulator. We find that maintaining a patchwork of reversible CDR projects by replacing lapsed projects with new projects can reduce warming by 22–195 μ°C in 2100 and that the magnitude of this cooling effect depends on how effectively the patchwork is maintained. Long-term maintenance of reversible CDR projects requires institutional stability that cannot be guaranteed over multiple decades. Consequently, effective CDR ultimately requires replacing reversible projects with durable projects. To address this problem, we modeled the cost of replacing reversible agricultural soil CDR with geologic CDR. We found that using reversible CDR as a bridge to durable CDR is potentially more cost-effective as a global cooling strategy (0.20–0.81 billion USD per μ°C avoided) than perpetual maintenance of reversible CDR (0.32–1.31 billion USD per μ°C avoided) or an immediate transition to durable CDR (1.37–2.19 billion USD per μ°C avoided). However, we emphasize that institutional commitments to maintain reversible CDR projects cannot be guaranteed. Reliance on reversible CDR as a bridge to durable CDR therefore carries an unknown amount of risk and will only function if efforts to maintain reversible CDR are robust.

carbon capture and storage↗
DOE OSTI2019

How Much Are We Saving after All? Characterizing the Effects of Commonly Varying Assumptions on Emissions and Damage Estimates in PJM

In recent years, several methods have emerged to estimate the emissions and health, environmental, and climate change damages avoided by interventions such as energy efficiency, demand response, and the integration of renewables. However, differing assumptions employed in these analyses could yield contradicting recommendations regarding intervention implementation. We test the magnitude of the effect of using different key assumptions—average vs marginal emissions, year of calculation, temporal and regional scope, and inclusion of nonemitting generation—to estimate Mid-Atlantic region power pool (PJM) emissions and damage factors. We further highlight the importance of factor selection by evaluating three illustrative 2017 power system examples in PJM. We find that for a simple building lighting intervention, using average emissions factors incorporating nonemitting generation underestimates avoided damages by 45% compared to marginal factors. For PJM demand response, outdated marginal emissions factors from 2016 overestimate avoided damages by 25% compared to 2017 factors. Our assessment of PJM summer load further suggests that fossil-only average emissions factors overestimate damages by 63% compared to average factors incorporating nonemitting generation. Here, we recommend that energy modelers carefully select appropriate emissions metrics when performing their analyses. Furthermore, since the U.S. electric grid is rapidly changing, we urge decision-makers to frequently update (and consider forecasting) grid emissions factors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2014

Polymer escape from a confining potential

The rate of escape of polymers from a two-dimensionally confining potential well has been evaluated using self-avoiding as well as ideal chain representations of varying length, up to 80 beads. Long timescale Langevin trajectories were calculated using the path integral hyperdynamics method to evaluate the escape rate. A minimum is found in the rate for self-avoiding polymers of intermediate length while the escape rate decreases monotonically with polymer length for ideal polymers. The increase in the rate for long, self-avoiding polymers is ascribed to crowding in the potential well which reduces the free energy escape barrier. An effective potential curve obtained using the centroid as an independent variable was evaluated by thermodynamic averaging and Kramers rate theory then applied to estimate the escape rate. While the qualitative features are well reproduced by this approach, it significantly overestimates the rate, especially for the longer polymers. The reason for this is illustrated by constructing a two-dimensional effective energy surface using the radius of gyration as well as the centroid as controlled variables. This shows that the description of a transition state dividing surface using only the centroid fails to confine the system to the region corresponding to the free energy barrier and this problem becomes more pronounced the longer the polymer is. A proper definition of a transition state for polymer escape needs to take into account the shape as well as the location of the polymer.

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

High critical currents in heavily doped (Gd,Y)Ba 2 Cu 3 O x superconductor tapes

REBa 2 Cu 3 O x superconductor tapes with moderate levels of dopants have been optimized for high critical current density in low magnetic fields at 77 K, but they do not exhibit exemplary performance in conditions of interest for practical applications, i.e., temperatures less than 50 K and fields of 2–30 T. Heavy doping of REBCO tapes has been avoided by researchers thus far due to deterioration in properties. Here, we report achievement of critical current densities (J c ) above 20 MA/cm 2 at 30 K, 3 T in heavily doped (25 mol. % Zr-added) (Gd,Y)Ba 2 Cu 3 O x superconductor tapes, which is more than three times higher than the J c typically obtained in moderately doped tapes. Pinning force levels above 1000 GN/m 3 have also been attained at 20 K. A composition map of lift factor in J c (ratio of J c at 30 K, 3 T to the J c at 77 K, 0 T) has been developed which reveals the optimum film composition to obtain lift factors above six, which is thrice the typical value. A highly c-axis aligned BaZrO 3 (BZO) nanocolumn defect density of nearly 7 × 10 11 cm –2 as well as 2–3nm sized particles rich in Cu and Zr have been found in the high J c films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at high temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton transfer and proton-coupled electron transfer in chemical and biological processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods

In this paper, we introduce two new approaches to compute near-degenerate electronic states based on the driven similarity renormalization group (DSRG) framework. The first approach is a unitary multi-state formalism based on the DSRG (MS-DSRG), whereby an effective Hamiltonian is built from a set of state-specific solutions. The second approach employs a dynamic weighting parameter to smoothly interpolate between the multi-state and the state-averaged DSRG schemes. The resulting dynamically weighted DSRG (DW-DSRG) theory incorporates the most desirable features of both multi-state approaches (ability to accurately treat many states) and state-averaged methods (correct description of avoided crossings and conical intersections). We formulate second-order perturbation theories (PT2) based on the MS- and DW-DSRG and study the potential energy curves of LiF, the conical intersection of the two lowest singlet states of NH 3 , and several low-lying excited states of benzene, naphthalene, and anthracene. The DW-DSRG-PT2 predicts the correct avoided crossing of LiF and avoids artifacts produced by the corresponding state-specific and multi-state theories. Excitation energies of the acenes computed with the DW-DSRG-PT2 are found to be more accurate than the corresponding state-averaged values, showing a small dependence on the number of states computed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Disruption event characterization and forecasting in tokamaks

Disruption prediction and avoidance is a critical need for next-step tokamaks, such as ITER. Disruption Event Characterization and Forecasting (DECAF) research fully automates analysis of tokamak data to determine chains of events that lead to disruptions and to forecast their evolution allowing sufficient time for mitigation or complete avoidance of the disruption. Disruption event chains related to local rotating or global magnetohydrodynamic (MHD) modes and vertical instability are examined with warnings issued for many off-normal physics events, including density limits, plasma dynamics, confinement transitions, and profile variations. Along with Greenwald density limit evaluation, a local radiative island power balance theory is evaluated and compared to the observation of island growth. Automated decomposition and analysis of rotating tearing modes produce physical event chains leading to disruptions. A total MHD state warning model comprised of 15 separate criteria produces a disruption forecast about 180 ms before a standard locked mode detector warning. Single DECAF event analyses have begun on KSTAR, MAST, and NSTX/-U databases with thousands of shot seconds of device operation using from 0.5 to 1 × 10 6 tested sample times per device. An initial multi-device database comparison illustrates a highly important result that plasma disruptivity does not need to increase as βN increases. Global MHD instabilities, such as resistive wall modes (RWMs), can give the briefest time period of warning before disruption compared to other physics events. In an NSTX database with unstable RWMs, the mode onset, loss of boundary and current control, and disruption event warnings are found in all cases and vertical displacement events are found in 91% of cases. An initial time-dependent reduced physics model of kinetic RWM stabilization created to forecast the disruption chain predicts instability 84% of the time for experimentally unstable cases with a relatively low false positive rate. Instances of the disruption event chain analysis illustrate dynamics including H–L back transitions for rotating MHD and global RWM triggering events. Furthermore, disruption warnings are issued with sufficient time before the disruption (on transport timescales) to potentially allow active profile control for disruption avoidance, active mode control, or mitigation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗