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DOE OSTI2022

Development of fast-running eighth core nodal solution

A fast-running, eighth-core solution technique has been developed for the quick core calculations in ANC, the Westinghouse core analysis code based on the nodal expansion method, and the BEACON{sup TM} Core Monitoring System (BEACON). This technique, referred to as 'Fast Eighth' (Fast8), enables users to obtain satisfactory macroscopic core calculation results such as reactivity, axial offset and assembly power much more quickly than calculations performed in the standard full-core or quarter-core geometry. Fast8 uses three techniques: folding the radial geometry into eighth-core geometry, reducing the axial geometry into a coarse axial mesh geometry, and smearing the spacer grids into nodes on-the-fly after the first calculation in the standard geometry. These geometry adjustments in Fast8 contribute to the reduction of the number of neutronic and material nodes while maintaining the reaction rates in each node. The axial mesh condition dependency in Fast8 is investigated in a xenon transient calculation in single assembly geometry, and the Fast8 maximum axial mesh size is determined based on these results. Fast8 is then applied to the load swing calculation, and the results are compared with the reference, full-core geometry, solution. The critical boron concentration and axial offset of Fast8 show good agreement with the reference solutions, and that Fast8 is a good technique for obtaining macroscopic core calculation results in significantly shorter time. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Dirty dishes or dirty laundry? Comparing two methods for quantifying American consumers' preferences for load management in a smart home

One challenge of transitioning to renewable energy is that household electricity use and renewable generation are often misaligned. Smart home energy management systems hold promise for shifting usage to match generation, but these systems need to be designed with the occupants’ preferences in mind. The purpose of the present research is to compare two approaches for collecting and modeling consumers’ load management preferences, both of which are amenable to use in a home energy management system. Specifically, we examine the performance of Simple Multi-Attribute Rating Technique Exploiting Ranks (SMARTER) and Analytic Hierarchy Process (AHP) in quantifying consumers’ preferences regarding air temperature (air conditioning and heating), water heating, dishwashing, clothes washing and drying, monetary costs, environmental impacts, and comfort/convenience. Two studies are presented: Study 1 examines the SMARTER approach, and Study 2 focuses on the AHP approach. In both studies, online surveys (N SMARTER = 956 and N AHP = 1023) were conducted to elicit preferences from participants across the United States. The preferences modeled by both approaches were validated based on (a) their ability to predict participants’ choices in a Discrete Choice Experiment and (b) their convergence with previous research on load-shifting behavior. The validation procedure suggests that the SMARTER approach is superior in modeling consumers’ preferences for load management. Overall, this research lays the groundwork for designing a smart home interface capable of collecting occupants’ preferences and using those preferences to deliver improved occupant comfort, lower operating costs, reduced environmental impact, and more significant demand response than exists today.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Method of encapsulating a phase change material with a metal oxide

Storage systems based on latent heat storage have high-energy storage density, which reduces the footprint of the system and the cost. However, phase change materials (PCMs), such as NaNO.sub.3, NaCl, KNO.sub.3, have very low thermal conductivities. To enhave the storage of PCMs, macroencapsulation of PCMs was performed using a metal oxide, such as SiO.sub.2 or a graphene-SiO.sub.2, over polyimide-coated or nickel-embedded, polyimide-coated pellets The macro encapsulation provides a self-supporting structure, enhances the heat transfer rate, and provides a cost effective and reliable solution for thermal energy storage for use in solar thermal power plants. NaNO.sub.3 was selected for thermal storage in a temperature range of 300.degree. C. to 500.degree. C. The PCM was encapsulated in a metal oxide cell using self-assembly reactions, hydrolysis, and simultaneous chemical oxidation at various temperatures.

25 ENERGY STORAGE↗

DOE OSTI2015

SU-E-T-426: Feasibility of Stereotactic Body Radiation Therapy (SBRT) Treatment of Pancreatic Cancer Using Volumetric Modulated Arc Therapy (VMAT) with Active Breathing Control (ABC)

Purpose: SBRT shows excellent tumor control and toxicity rates for patients with locally advanced pancreatic cancer (PCA). Herein, we evaluate the feasibility of using VMAT with ABC for PCA SBRT. Methods: Nine PCA patients previously treated via SBRT utilizing 11-beam step-and-shoot IMRT technique in our center were retrospectively identified, among whom eight patients received 3300cGy in 5 fractions while one received 3000cGy in 5 fractions. A VMAT plan was generated on each patient’s planning CT in Pinnacle v9.8 on Elekta Synergy following the same PCA SBRT clinical protocol. Three partial arcs (182°–300°, 300°-60°, and 60°-180°) with 2°/4° control-point spacing were used. The dosimetric difference between the VMAT and the original IMRT plans was analyzed. IMRT QA was performed for the VMAT plans using MapCheck2 in MapPHAN and the total delivery time was recorded. To mimic the treatment situation with ABC, where patients hold their breath for 20–30 seconds, the delivery was intentionally interrupted every 20–30 seconds. For each plan, the QA was performed with and without beam interruption. Gamma analysis (2%/2mm) was used to compare the planned and measured doses. Results: All VMAT plans with 2mm dose grid passed the clinic protocol with similar PTV coverage and OARs sparing, where PTV V-RxDose was 92.7±2.1% (VMAT) vs. 92.1±2.6% (IMRT), and proximal stomach V15Gy was 3.60±2.69 cc (VMAT) vs. 4.80±3.13 cc (IMRT). The mean total MU and delivery time of the VMAT plans were 2453.8±531.1 MU and 282.1±56.0 seconds. The gamma passing rates of absolute dose were 94.9±3.4% and 94.5±4.0% for delivery without and with interruption respectively, suggesting the dosimetry of VMAT delivery with ABC for SBRT won’t be compromised. Conclusion: This study suggests that PCA SBRT using VMAT with ABC is a feasible technique without compromising plan dosimetry. The combination of VMAT with ABC will potentially reduce the SBRT treatment time.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

SU-C-201-02: Dosimetric Verification of SBRT with FFF-VMAT Using a 3-D Radiochromic/Optical-CT Dosimetry System

Purpose: With an increasing use of small field size and high dose rate irradiation in the advances of radiotherapy techniques, such as stereotactic body radiotherapy (SBRT) and stereotactic radiosurgery (SRS), an in-depth quality assurance (QA) system is required. The purpose of this study is to investigate a high resolution optical CT-based 3D radiochromic dosimetry system for SBRT with intensity modulated radiotherapy (IMRT) and flattening filter free (FFF) volumetric modulated arc therapy (VMAT). Methods: Cylindrical PRESAGE radiochromic dosimeters of 10cm height and 11cm diameter were used to validate SBRT. Four external landmarks were placed on the surface of each dosimeter to define the isocenter of target. SBRT plans were delivered using a Varian TrueBeam™ linear accelerator (LINAC). Three validation plans, SBRT with IMRT (6MV 600MU/min), FFF-VMAT (10MV 2400MU/min), and mixed FFF-VMAT (6MV 1400MU/min, 10MV 2400MU/min), were delivered to the PRESAGE dosimeters. Each irradiated PRESAGE dosimeter was scanned using a single laser beam optical CT scanner and reconstructed with a 1mm × 1mm high spatial resolution. The comparison of measured dose distributions of irradiated PRESAGE dosimeters to those calculated by Pinnacle{sup 3} treatment planning system (TPS) were performed with a 10% dose threshold, 3% dose difference (DD), and 3mm distance-to-agreement (DTA) Gamma criteria. Results: The average pass rates for the gamma comparisons between PRESAGE and Pinnacle{sup 3} in the transverse, sagittal, coronal planes were 94.6%, 95.9%, and 96.4% for SBRT with IMRT, FFF-VMAT, and mixed FFF-VMAT plans, respectively. A good agreement of the isodose distributions of those comparisons were shown at the isodose lines 50%, 70%, 80%, 90% and 98%. Conclusion: This study demonstrates the feasibility of the high resolution optical CT-based 3D radiochromic dosimetry system for validation of SBRT with IMRT and FFF-VMAT. This dosimetry system offers higher precision QA with 3D dose information for small beams compared to what is currently available.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

SU-F-J-151: Evaluation of a Magnetic Resonance Image Gated Radiotherapy System Using a Motion Phantom and Radiochromic Film

Purpose: Magnetic resonance image (MRI) guided radiotherapy enables gating directly on target position for soft-tissue targets in the lung and abdomen. We present a dosimetric evaluation of a commercially-available FDA-approved MRI-guided radiotherapy system’s gating performance using a MRI-compatible respiratory motion phantom and radiochromic film. Methods: The MRI-compatible phantom was capable of one-dimensional motion. The phantom consisted of a target rod containing high-contrast target inserts which moved inside a body structure containing background contrast material. The target rod was equipped with a radiochromic film insert. Treatment plans were generated for a 3 cm diameter spherical target, and delivered to the phantom at rest and in motion with and without gating. Both sinusoidal and actual tumor trajectories (two free-breathing trajectories and one repeated-breath hold) were used. Gamma comparison at 5%/3mm was used to measure fidelity to the static target dose distribution. Results: Without gating, gamma pass rates were 24–47% depending on motion trajectory. Using our clinical standard of repeated breath holds and a gating window of 3 mm with 10% of the target allowed outside the gating boundary, the gamma pass rate was 99.6%. Relaxing the gating window to 5 mm resulted in gamma pass rate of 98.6% with repeated breath holds. For all motion trajectories gated with 3 mm margin and 10% allowed out, gamma pass rates were between 64–100% (mean:87.5%). For a 5 mm margin and 10% allowed out, gamma pass rates were between 57–98% (mean: 82.49%), significantly lower than for 3 mm by paired t-test (p=0.01). Conclusion: We validated the performance of respiratory gating based on real-time cine MRI images with the only FDA-approved MRI-guided radiotherapy system. Our results suggest that repeated breath hold gating should be used when possible for best accuracy. A 3 mm gating margin is statistically significantly more accurate than a 5 mm gating margin.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Development of Anabaena 33047, a Fast-Growing N 2 -Fixing Cyanobacterium, as a Carbon Neutral Bioproduction Platform

Cyanobacteria, oxygenic photosynthetic prokaryotes, are emerging as promising platforms for cost effective conversion of sunlight and CO 2 into high value end products. Anabaena sp. ATCC 33047, a heterocystous cyanobacterium, stands out in this category of fast-growing cyanobacteria for its ability to utilize atmospheric N 2 in addition to CO 2 and generate biomass at unprecedented rates. Developing such a strain as a chassis can eliminate the need for fixed nitrogen in bioproduction systems, a significant step towards replacement of petroleum derived products. Our work aimed to develop Anabaena 33047 into such a bioproduction platform. Despite its many appealing traits, Anabaena 33047 remained largely unexplored due to its recalcitrance to any genetic manipulation. During this project, we have developed a method that has enabled targeted genome modification of this strain. We also constructed a genome scale metabolic model i AnC892, which captures the diazotrophic life cycle of Anabaena 33047 by accounting for both vegetative and heterocyst cell types. The model provided insight into the importance of light dependent electron transport in the heterocyst and revealed pathway combinations that can supply reducing equivalents and ATP in the appropriate ratio for optimal N2 fixation. To validate the existing metabolic models and to have a better understanding of the metabolism of Anabaena 33047 under different growth conditions, we performed a series of stable-isotope tracing experiments and quantified metabolic fluxes using state-of-the-art tools for 13C-metabolic flux analysis. Using our novel engineering strategy and based on our model predictions, we performed targeted deletion in the strain and generated a mutant with modified light harvesting properties in heterocysts. The mutant exhibited better light utilization and increased rates of nitrogen fixation. Overall, this project has laid the foundation for developing the non-model cyanobacterium Anabaena 33047 into a highly efficient chassis for conversion of solar energy, atmospheric CO 2 and N 2 into high value bio products.

09 BIOMASS FUELS↗

DOE OSTI2024

Improvement of Coal Power Plant Dry Cooling Technology through Application of Cold Thermal Energy Storage

The U.S. power infrastructure is currently heavily reliant on water cooling. The power plants in the U.S. account for approximately 40% of freshwater withdrawals, with 90% of it used in condenser cooling. The most used cooling technology in coal-fired power plants is a once-through condenser; however, this cooling method requires high water withdrawal rates and results in thermal pollution of the water source. Wet WCTs offer an alternative to once-through condensers due to much lower water withdrawals. However, these systems suffer from water consumption through evaporation making them undesirable options in areas subject to droughts and in arid areas. The direct dry cooled condensers (ACCs) and dry cooling towers (DCT) account for 1.8%, hybrid cooling (ACC + WCT) accounts for 0.5%, while other cooling technologies represent the rest (0.7%). The ACC/DCTs represent an attractive alternative for power plants; however, this technology has not been widely adopted in the US (less than 2% of power plants) due to its negative impact on plant performance. As a rule of thumb, dry cooling results in performance penalty equivalent to approximately 2%-point efficiency loss compared to wet cooling, although the actual magnitude varies with ambient dry bulb temperature, DBT which may vary considerably during the day. As DBT increases, the plant power output decreases, reaching a minimum at the hottest period of the day, which usually coincides with the highest electricity demand for air condition load. Therefore, performance of power plants using DCT/ACC cooling technology is the lowest during the summer mid-day when ambient temperature is the highest. For example, the decrease of the inlet air temperature to the DCT/ACC by 2 Deg C could generate up to 5% additional power at peak demand. It is, therefore, important to improve dry cooling technology to maintain the viability of coal-fired power plants in a carbon constrained future. The method for reducing the cooling air temperature and keeping it constant would mitigate this problem significantly. Objectives of this project were to develop, design, evaluate, and demonstrate a cost-effective system for improving performance of a DCT or ACC for thermal (coal-fired) power plant applications using a low-cost heat storage materials, such as pervious concrete (PC) and phase change material (PCM). Thus, the study focused on development of the system(s) that could be used to alleviate the difficulties in operating DCT/ACC during the summer months by storing cold energy during the nighttime in inexpensive materials PC and PCM and using it during the hottest period(s) of the day. Since very large quantities of cold energy need to be stored to make an impact on performance of a large power plant, it is essential that the storage materials and associated cold energy storage design(s) are inexpensive and the system is simple to build, maintain and operate. To achieve the project objectives, a comprehensive approach, including material development and characterization, component and system modeling, and laboratory- and prototype-scale experiments, was employed including modeling of the system components and of the entire system, development (engineering) of the materials for the heat storage modules of the Cold Thermal Energy Storage System (CTESS) and determination of their properties, design, manufacturing and setup of the laboratory- and prototype-scale test facility and testing, design, manufacturing and setup of the prototype-scale test facility. A modular design of CTESS was employed, where representative modules were designed as the integrated direct contact heat exchanger and thermal energy storage (TES) system. CTESS modules were manufactured and tested. Two prototype-scale designs of the CTESS modules were developed and tested. The use of CTESS increases plant generation increases since it lowers air temperature entering ACC/DCT and keeps it constant during the hottest time of the day. For a PCM-based CTESS, the ambient air temperature is lowered close to the PCM phase change temperature. The duration of the cooling effect depends on the latent heat and mass of PCM in the CTESS. For this project, commercial grade CaCl2 hexahydrate (CaCl2·6H2O or CC6) PCM with phase change temperature of 25 Deg. C was used due to its low cost. For practical reasons, the CTESS was designed to maintain the cooling effect for four hours. The low phase change temperature associated with the commercial grade PCM used in CTESS results in considerably higher improvement in net generation compared to the laboratory (pure) grade. The resistance to heat transfer results in lower net generation compared to the ideal case where resistance to heat transfer is zero. The results demonstrate that CTESS is effective in improving the performance of a dry cooling system. However, its effectiveness depends on the relationship between the ambient air conditions and PCM phase change temperature. As is the case with the heat rejection system, for the best performance, the PCM used in CTESS would need to be matched to the ambient air conditions. The results obtained in this report for selected geographical locations are valid for CC6 and demonstrate that the level of performance to be achieved by the technology will be location-dependent, as is the case with the air cooled condensers. The methodology for engineering of PC-PCM-based heat storage medium is applicable to other PCMs that may need to be used for other ambient air conditions and geographical locations.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2023

System design and prototyping for the CMS Level-1 Trigger at the High-Luminosity LHC

For the High-Luminosity Large Hadron Collider, the trigger and data acquisition system of the CMS experiment will be entirely replaced. Novel design choices have been explored, including ATCA prototyping platforms with SoC controllers and newly available interconnect technologies with serial optical links with data rates up to 28 Gb/s. Trigger analyses will be performed through sophisticated algorithms, including widespread use of Machine Learning, in large FPGAs, such as the Xilinx Ultrascale family. The system will process over 50 Tb/s of detector data with an event rate of 750 kHz. Here, we describe system design and prototyping and review trigger algorithm exemplars.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

An efficient computational approach to model statistical correlations in photon counting x-ray detectors

Purpose: To introduce and evaluate an increment matrix approach (IMA) describing the signal statistics of energy-selective photon counting detectors including spatial–spectral correlations between energy bins of neighboring detector pixels. The importance of the occurring correlations for image-based material decomposition is studied. Methods: An IMA describing the counter increase patterns in a photon counting detector is proposed. This IMA has the potential to decrease the number of required random numbers compared to Monte Carlo simulations by pursuing an approach based on convolutions. To validate and demonstrate the IMA, an approximate semirealistic detector model is provided, simulating a photon counting detector in a simplified manner, e.g., by neglecting count rate-dependent effects. In this way, the spatial–spectral correlations on the detector level are obtained and fed into the IMA. The importance of these correlations in reconstructed energy bin images and the corresponding detector performance in image-based material decomposition is evaluated using a statistically optimal decomposition algorithm. Results: The results of IMA together with the semirealistic detector model were compared to other models and measurements using the spectral response and the energy bin sensitivity, finding a good agreement. Correlations between the different reconstructed energy bin images could be observed, and turned out to be of weak nature. These correlations were found to be not relevant in image-based material decomposition. An even simpler simulation procedure based on the energy bin sensitivity was tested instead and yielded similar results for the image-based material decomposition task, as long as the fact that one incident photon can increase multiple counters across neighboring detector pixels is taken into account. Conclusions: The IMA is computationally efficient as it required about 10{sup 2} random numbers per ray incident on a detector pixel instead of an estimated 10{sup 8} random numbers per ray as Monte Carlo approaches would need. The spatial–spectral correlations as described by IMA are not important for the studied image-based material decomposition task. Respecting the absolute photon counts and thus the multiple counter increases by a single x-ray photon, the same material decomposition performance could be obtained with a simpler detector description using the energy bin sensitivity.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

An in vivo dose verification method for SBRT–VMAT delivery using the EPID

Purpose: Radiation treatments have become increasingly more complex with the development of volumetric modulated arc therapy (VMAT) and the use of stereotactic body radiation therapy (SBRT). SBRT involves the delivery of substantially larger doses over fewer fractions than conventional therapy. SBRT–VMAT treatments will strongly benefit from in vivo patient dose verification, as any errors in delivery can be more detrimental to the radiobiology of the patient as compared to conventional therapy. Electronic portal imaging devices (EPIDs) are available on most commercial linear accelerators (Linacs) and their documented use for dosimetry makes them valuable tools for patient dose verification. In this work, the authors customize and validate a physics-based model which utilizes on-treatment EPID images to reconstruct the 3D dose delivered to the patient during SBRT–VMAT delivery. Methods: The SBRT Linac head, including jaws, multileaf collimators, and flattening filter, were modeled using Monte Carlo methods and verified with measured data. The simulation provides energy spectrum data that are used by their “forward” model to then accurately predict fluence generated by a SBRT beam at a plane above the patient. This fluence is then transported through the patient and then the dose to the phosphor layer in the EPID is calculated. Their “inverse” model back-projects the EPID measured focal fluence to a plane upstream of the patient and recombines it with the extra-focal fluence predicted by the forward model. This estimate of total delivered fluence is then forward projected onto the patient’s density matrix and a collapsed cone convolution algorithm calculates the dose delivered to the patient. The model was tested by reconstructing the dose for two prostate, three lung, and two spine SBRT–VMAT treatment fractions delivered to an anthropomorphic phantom. It was further validated against actual patient data for a lung and spine SBRT–VMAT plan. The results were verified with the treatment planning system (TPS) (ECLIPSE AAA) dose calculation. Results: The SBRT–VMAT reconstruction model performed very well when compared to the TPS. A stringent 2%/2 mm χ-comparison calculation gave pass rates better than 91% for the prostate plans, 88% for the lung plans, and 86% for the spine plans for voxels containing 80% or more of the prescribed dose. Patient data were 86% for the lung and 95% for the spine. A 3%/3 mm χ-comparison was also performed and gave pass rates better than 93% for all plan types. Conclusions: The authors have customized and validated a robust, physics-based model that calculates the delivered dose to a patient for SBRT–VMAT delivery using on-treatment EPID images. The accuracy of the results indicates that this approach is suitable for clinical implementation. Future work will incorporate this model into both offline and real-time clinical adaptive radiotherapy.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

A closure model for predicting crack growth under creep-fatigue loading

A strip-yield model was formulated here to simulate creep-fatigue crack growth and to quantify the influence of hold time on plasticity-induced crack closure during creep-fatigue crack growth. Creep-fatigue experiments have shown that longer creep hold times result in faster crack growth rates in subsequent fatigue cycles. This model advances the idea that a decrease of plasticity-induced crack closure is experienced by the crack during fatigue loading when a longer hold time is applied each creep-fatigue cycle. Consequently, the crack tip experiences an increase in the effective stress intensity factor range causing faster growth rate during the fatigue loading. The weight function method was used to compute stress intensity factors and surface displacements for cracks embedded in a material experiencing elastic, plastic and creep deformations at elevated temperatures. It is shown that the longer the hold time, the larger the creep deformation and crack opening displacements in the near crack-tip region. In turn, this leads to a decrease in the crack-tip opening stress/load and faster crack growth rates during the subsequent fatigue cycle. The model was used to perform simulations of creep-fatigue crack growth at elevated temperatures in a nickel-base superalloy and AISI 316 austenitic steel.

42 ENGINEERING↗

DOE OSTI2023

Prevalence of Listeria monocytogenes , Salmonella spp., Shiga toxin-producing Escherichia coli , and Campylobacter spp. in raw milk in the United States between 2000 and 2019: A systematic review and meta-analysis

Raw (unpasteurized) milk is available for sale and direct human consumption within some states in the United States (US); it cannot be sold or distributed in interstate commerce. Raw milk may contain pathogenic microorganisms that, when consumed, may cause illness and sometimes may result in death. No comprehensive review for prevalence and levels of the major bacterial pathogens in raw milk in the US exists. The objective of the present research was to systematically review the scientific literature published from 2000 to 2019 to estimate the prevalence and levels of Listeria monocytogenes, Salmonella spp., Shiga toxin-producing Escherichia coli (STEC), and Campylobacter spp. in raw milk in the US. Peer-reviewed studies were retrieved systematically from PubMed®, Embase®, and Web of ScienceTM. The unique complete nonduplicate references were uploaded into the Health Assessment Work Collaborative (HAWC). Based on the selection criteria, twenty studies were included in the systematic review and meta-analysis. Comprehensive Meta-Analysis (CMA) was used for statistical analyses, specifically, random effects meta-analyses were used to synthesize raw bulk tank milk (BTM) and milk filters (MF) data. Data from studies using culture and non–culture-based detection methods were included. Forest plots generated in CMA (Biostat, Englewood, NJ) were used to visualize the results. The average prevalence (event rate) of L. monocytogenes, Salmonella spp., STEC, and Campylobacter spp. in raw BTM in the US was estimated at 4.3% (95% confidence intervals [CIs], 2.8–6.5%), 3.6% (95% CIs, 2.0–6.2%), 4.3% (95% CIs, 2.4–7.4%), and 6.0% (95% CIs, 3.2–10.9%), respectively. Estimated prevalence was generally larger in MF than in BTM. There was not enough data to perform a meta-analysis for the prevalence or levels of pathogens in raw milk from retail establishments or other milk categories.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Quantum scattering of HC 5 N and para -H 2 on a new potential energy surface

In the interstellar medium (ISM), non-local thermodynamic equilibrium situations are common due to low density, and one needs to consider the effect of molecular collisions in order to interpret the observations. Among the species detected in the ISM, cyanopolyynes, with the general molecular formula HC 2n+1 N (n = 1, 2, …), are characterized by large dipole moments and small rotational constants and constitute an indispensable class of candidates for the sensitive tracers of local density and temperature. We present a study of the collisional (de-) excitation of HC 5 N by para -H 2 (p-H 2 ) in its ground rotational state, namely HC 5 N ( j 1 ) + H 2 ( j 2 = 0) → HC 5 N (j$_1^′$) + H2 (j$_2^′$ = 0), where j 1 (or j$_1^′$) and j 2 (or j$_2^′$) denote the initial (or final) rotational quantum numbers of HC 5 N and H 2 , respectively. We performed the quantum scattering calculations at low collision energy using a new four-dimensional ab initio potential energy surface. In the regime where p-H 2 remains in its rotational ground state, converged cross sections did not require including excited rotational states of p-H 2 in the rotational basis. State-to-state cross sections were computed by means of the quantum-mechanical close-coupling (CC) method and the coupled states (CS) approximation, and rate coefficients for the first 61 levels of HC 5 N were computed for the first time up to 20 K with the CC approach and up to 50 K with the CS method. CC and CS results were found to agree well at temperatures up to 20 K. Finally, these data should allow a more accurate derivation of the HC 5 N abundance in molecular clouds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

High-energy ballistic electrons in low-pressure radio-frequency plasmas

This study demonstrates the presence of a small number of high-energy ballistic electrons (HEBEs) that originate from secondary electrons in low-pressure radio-frequency (rf) plasmas. The kinetic behaviors of the HEBEs are illustrated through electron energy probability functions from the fully kinetic particle-in-cell simulations, showing two wavy high-energy tails and two bifurcations during one rf cycle. Test-particle simulations and a semi-analytical method associated with nonlocal electron kinetics are performed to characterize the HEBE trajectories, which reveal the ballistic nature of the HEBEs and their typical bouncing features between the rf sheaths. Parameter dependence of the HEBEs on the discharge conditions (e.g., gas pressure, gap distance, and rf frequency) are identified, which is relevant to the plasma collisionality. With a pronounced presence of HEBEs, the overall impacts of the secondary electron emission on discharge parameters, such as electron power absorption and ionization rate, are also illustrated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Natural time and nowcasting induced seismicity at the Groningen gas field in the Netherlands

The Groningen gas field in the Netherlands has a significant level of induced seismicity; this seismicity is attributed to fluid withdrawal not fluid injection. This is one of the most productive gas fields in Europe. Production began in 1963 and the first induced earthquake occurred in 1991. Increasing levels of seismicity led to the installation of a sensitive seismic network in 1995 with a minimum magnitude completeness of $M$ ≥ 1.5. The largest induced earthquake was a magnitude 3.6 in 2012, which caused thousands of damage claims and led to a reduction in gas production in 2014 January. In our work, we show that the induced earthquakes satisfy Gutenberg–Richter (GR) frequency–magnitude statistics over the range 1.5 ≤ $M$ ≤ 3.0. We utilize truncated GR scaling to introduce a possible maximum earthquake with $M$ = 3.85. We also demonstrate an almost complete absence of aftershocks following the largest induced earthquakes. To quantify the temporal evolution of the induced seismicity, we perform our nowcasting method. Nowcasting uses the catalogue of seismicity in the region. Two earthquake magnitudes are selected, one large say $M_λ$ ≥ 2.5, and one small say $M_σ$ ≥ 1.5. The method utilizes the number of small earthquakes that occur between pairs of large earthquakes. A major advantage of nowcasting is that it relies on ‘natural time’, earthquake counts, between events rather than clock time. Thus, the results are applicable to induced seismicity that varies in time. We count the rate of occurrence of small induced earthquakes to nowcast the probability of occurrence of larger earthquakes.

58 GEOSCIENCES↗

DOE OSTI2023

Multicode Signaling in a Filter Bank Multicarrier Spread Spectrum System and Its Application to HF Communications

The use of filter banks for implementing multicarrier spread spectrum systems leads to a class of effective waveforms that are highly resilient to partial-band interferers. Such waveforms can be also designed to keep the peak-to-average power ratio (PAPR) of the resulting signal at a minimum level. The use of multiple spreading gain vectors (known as multicodes), on the other hand, is an effective method for increasing the data rate in spread spectrum systems, in general. This paper presents a detailed analysis of a class of filter bank multicarrier spread spectrum (FBMC-SS) waveforms and demonstrates an effective receiver implementation of them when multicodes are applied. Application of the developed multicode waveform for communications over high-frequency (HF) skywave channels is also explored, and the benefits that it provides are studied both numerically, through computer simulations, and experimentally, by examining the receivers performance over a variety of skywave links.

42 ENGINEERING↗

DOE OSTI2016

Multiscale Modeling using Molecular Dynamics and Dual Domain Material Point Method

For problems involving large material deformation rate, the material deformation time scale can be shorter than the material takes to reach a thermodynamical equilibrium. For such problems, it is difficult to obtain a constitutive relation. History dependency become important because of thermodynamic non-equilibrium. Our goal is to build a multi-scale numerical method which can bypass the need for a constitutive relation. In conclusion, multi-scale simulation method is developed based on the dual domain material point (DDMP). Molecular dynamics (MD) simulation is performed to calculate stress. Since the communication among material points is not necessary, the computation can be done embarrassingly parallel in CPU-GPU platform.

36 MATERIALS SCIENCE↗