Results for “FIT” — Page 93

NASA NTRS2021

Dealing with Ion LET Uncertainties: An Application of Generalized Linear Models

Although most SEE rate estimation methods presume a fit to SEE cross section vs. LET, fitting SEE data is challenging because the data are not compatible with the assumptions of many common fitting techniques (e.g. linear regression. The difficulty of fitting such data is compounded when the LET of the ion responsible for an SEE is uncertain. We modify a Generalized Linear Model SEE data fitting methodology to accommodate uncertain LET and apply the method to the problem of backside heavy-ion SEE testing to demonstrate the utility of the method, explore the dependence of systematic errors that arise from improper treatment of LET uncertainty and develop guidelines for minimizing such systematic errors when proper treatment is not possible. Additional applications are suggested and assessed for suitability of treatment by the model.

Single-event effects↗

NASA NTRSDate not supplied

Mitigating Headward Fluid Shifts with Venoconstrictive Thigh Cuffs during Spaceflight

Venoconstrictive thigh cuffs (VTC) are a mechanical countermeasure capable of attenuating the spaceflight induced headward fluid shift, and thus may be a viable spaceflight associated neuro-ocular syndrome (SANS) countermeasure. Crewmembers can use VTC to mitigate the headward fluid shift to aid in adapting to spaceflight. However, data are needed to determine if VTC affect ocular structures. PURPOSE The purpose of this study is to determine the efficacy of long duration use of VTC application to mitigate the spaceflight-induced headward fluid shift. We hypothesize that a VTC countermeasure will temporarily reverse the headward fluid shift and attenuate spaceflight-induced changes of internal jugular vein (IJV) cross-sectional area, IJV pressure, stroke volume, cardiac output, intraocular pressure (IOP), and optic nerve head and retinal morphology. METHODS This study will evaluate the effectiveness of VTC countermeasure application on the headward fluid shift, as well as cardiovascular and ocular variables. VTC during spaceflight will be worn for an extended duration (up to 6 hours) with data collected at three time points (30 minutes, 3 hours, and 6 hours) to characterize the temporal profile of key fluid shift outcome measures of the vascular fluid shift, IOP, and ocular structure changes. Ten astronauts will be recruited to participate and will be studied before and during approximately 180-day International Space Station (ISS) spaceflight missions. Baseline data collection will occur approximately 90-days before launch (Figure). Preflight, each leg of the crewmember will be measured to determine the VTC cuff size and a cuff fit check session will occur prior to the preflight baseline ground imaging to verify the appropriate fit measured via a surface contact pressure. Prior to donning the VTC, baseline measures without VTC will be collected seated, supine, and supine followed by data collection with the VTC. The baseline data collection will include ultrasound (IJV area and pressure, stroke volume and cardiac output), brachial blood pressure and heart rate, optical coherence tomography (OCT) imaging (total retinal thickness and choroid thickness), and IOP. An inflight cuff fit check session, same as the preflight fit check, will occur prior to VTC use on ISS. The inflight VTC experiment will be conducted early (FD45) and late (R-45) to determine if mission duration affects VTC fit and the efficacy of fluid redistribution. A system usability scale comfort questionnaire will be included in each VTC session to capture feedback from crewmembers regarding the comfort and usability of the VTC. SCIENTIFIC & MISSION IMPACT Results will narrow knowledge gaps described in the Human Research Roadmap to mitigate the headward fluid shift during spaceflight and help NASA to 1) determine the efficacy of extended use VTC application to mitigate the spaceflight-induced headward fluid shift and 2) further the understanding of the use of VTC on vascular fluid shifts, IOP, and ocular structure during spaceflight. Supported by NASA Human Research Program Directed Research. Figure. Detailed Testing Schedule. Baseline data collection at L-90 will be performed in a randomized order of position.

J V Jasien↗

NASA NTRSDate not supplied

Evaluation of Aerobic Standards for Lunar Surface Extravehicular Activities

Introduction: As NASA prepares to return to the Moon, astronauts will need to be physically primed to successfully execute Extravehicular Activities (EVA) on the Lunar surface. Compared to past Apollo missions, Artemis missions will include EVAs of increased physical demand, frequency, intensity, and duration, thus requiring adequate fitness to successfully and safely complete mission objectives. The physical demand associated with partial gravity (g) EVAs on the Moon is expected to be greater compared to microgravity EVAs based on initial workload estimation. Currently, aerobic fitness standards for partial g EVAs are not well supported by high-fidelity data and require further research for establishing standards to protect crew health and performance during Lunar surface missions. Therefore, the aim of this investigation is to characterize metabolic data from Lunar analog simulations and in-flight crew population aerobic capacity data to validate the current NASA 3001 standard for celestial partial g aerobic fitness (aerobic capacity (VO_2pk) ≥36.5ml/kg/min). Methods: In order to evaluate aerobic fitness requirements for Lunar EVAs, the following were performed: 1) preliminary analysis of long-duration (6 hr) EVA analog simulations in the Neutral Buoyancy Laboratory (NBL) and the Active Response Gravity Offload System (ARGOS) to evaluate expected metabolic rates for 1/6 g EVAs (NBL: n=1 female; ARGOS: n=1 male) and 2) assessment of the current NASA 3001 celestial surface EVA aerobic standard (aerobic capacity (VO_2pk) ≥36.5ml/kg/min) with data from an ISS astronaut population (n=30 male + 13 female) captured before and during space flight (flight day 15). Preliminary Results: Average fractional aerobic capacity during simulated EVAs were 33%±7% VO_2pk and 23.3±7% VO_2pk in the NBL and ARGOS, respectively. This was within a previously predicted 30–40% sustainable work rate. Average metabolic rates for some tasks performed in the NBL, such as traverse (40.4% VO_2pk) and ingress (47.1% VO_2pk) were higher than the predicted sustainable work range. In ARGOS, the tasks with the greatest metabolic rates were object relocation (34.2% VO_2pk) and incapacitated crew rescue (27.0% VO_2pk). Characterization of ISS crewmember aerobic capacity determined that the average preflight VO_2pk was 42.1±5.4 ml/kg/min for females and 37.5±5.4 ml/kg/min for males. At preflight, 21.5% of crewmembers were below the 36.5 ml/kg/min in-mission aerobic standard for celestial surface EVA as outlined in NASA-STD-3001. In-flight, both female and male crewmembers experienced reductions in VO_2pk (11.7% and 10.9%, respectively), such that, during the mission, 62% of crewmembers were below the standard aerobic capacity level for celestial surface EVAs. Conclusions: Our preliminary data suggest that while average metabolic rates for simulated Lunar EVA fall within the 30–40% sustainable work range, task specific metabolic rates exceed this range and may indicate that greater fitness is necessary for more strenuous tasks expected to be performed on the Lunar surface. Additionally, deconditioning due to space flight results in most crewmembers falling below the current celestial partial g EVA standard, which may increase risk to crew health and performance and completing mission objectives for surface missions. Further research is necessary in Artemis-specific analog environments to validate the current NASA-3001 aerobic standard for celestial EVAs. Additionally, work is ongoing to validate the current NASA-3001 strength standard for celestial EVAs.

N.C. Strock↗

NASA NTRSDate not supplied

Evaluation of Aerobic Capacity in Relation to Simulated Lunar Surface Extravehicular Activities

INTRODUCTION Astronauts will need to be physically prepared to successfully execute strenuous Extravehicular Activities (EVA)on the Lunar surface. Compared to Apollo missions, Artemis missions will include EVAs of increased physical demand, frequency, and duration, thus requiring adequate fitness to successfully and safely complete mission objectives and potential contingency scenarios. Currently, aerobic fitness standards for partial gravity (g)surface EVAs are not well supported by high-fidelity EVA analog data. This investigation aims to characterize metabolic demands from Lunar analog EVA simulations in relation to the current NASA standards for celestial partial-g aerobic fitness(aerobic capacity (VO2pk) ≥36.5ml/kg/min). METHODS To evaluate current Lunar EVA aerobic fitness requirements, a pilot study was performed to characterize metabolic ratesduring6 hour simulated EVAs. The EVAs were performed in pressurized MKIII (n=2male) and xEMU (n=3 female) spacesuits offloaded to 1/6 g in the NASA Active Response Gravity Offload System. VO2pk was assessed via graded exercise testing on acycle ergometer and physical workload was quantified as percent ofVO2pk. RESULTS Four out of five subjects did not meet the current NASA celestial surface EVA aerobic standard (3 xEMU, 1MKIII;35.1±0.9 ml/kg/min). During simulated EVAs, subjects (xEMU: 35±1ml/kg/min; MKIII: 44±10ml/kg/min) worked at an average 36%VO2pk(xEMU) and 31% VO2pk(MKIII). For xEMU subjects, the tasks with the greatest average metabolic rates were 2km treadmill traverse(0% grade: 47.2%VO2pk[max 69.1%]), object relocation (45.2%VO2pk[max 60.5%]), and 1.5km traverse (0% grade: 45%VO2pk[max 59.7%]). For MKIII subjects, the tasks with the greatest average metabolic rates were 0.5km treadmill traverse (30% grade: 35.4% VO2pk[max 45.5%]), object relocation(31% VO2pk[max 40.8%]), and treadmill traverse (0% grade: 29.9%VO2pk[max 45.9%]). CONCLUSIONS While average metabolic rates for simulated Lunar EVA fall within sustainable work ranges of30–40% VO2pkand life support system limitations, task-specific metabolic rates exceed this range and may indicate that greater fitness is necessary for more strenuous tasks expected to be performed on the Lunar surface. As few subjects met the standard, more data is needed to adequately evaluate the NASA 3001 standard.

N C Strock↗

NASA NTRS2024

Advanced Pressure Garment Space Suit Sizing Considerations

Fitting a space suit to a person could be considered an art form. Establishing a repeatable fitcheck process to accommodate the full anthropometric range of test subjects for a single suit design is a critical process to be able to prove suit functionality. Suited test subjects can have different preferences on how they fit inside a suit, and different suited test environments can lead to differences in certain suit sizing accommodations. Throughout this paper, the process of achieving an acceptable suit fit for test subjects will be discussed, along with sizing considerations for changes in suit design and test environments. Lessons learned from the Exploration Extravehicular Mobility Unit (xEMU) will be used to describe specific examples, along with key takeaways from additional NASA prototype mobility space suits. The suit fitcheck process starts with utilizing the anthropometric measurements of a test subject to evaluate their relation to the dimensions of space suit hardware in creating a predicted suit sizing configuration. From here, subjective comments and test team observations drive iterations to the suit sizing configuration to culminate in an acceptable suit fit for performance of further test evaluations. Understanding the relation of subjective comments to their impact on altering suit sizing is critical in establishing an acceptable suit fit.

spacesuit↗

NASA NTRSDate not supplied

Advanced Space Suit Sizing Considerations

Fitting a space suit to a person could be considered an art form. Establishing a repeatable fitcheck process to accommodate the full anthropometric range of test subjects for a single suit design is a critical process to be able to prove suit functionality. Suited test subjects can have different preferences on how they fit inside a suit, and different suited test environments can lead to differences in certain suit sizing accommodations. Throughout this paper, the process of achieving an acceptable suit fit for test subjects will be discussed, along with sizing considerations for changes in suit design and test environments. Lessons learned from the Exploration Extravehicular Mobility Unit (xEMU) will be used to describe specific examples, along with key takeaways from additional NASA prototype mobility space suits. The suit fitcheck process starts with utilizing the anthropometric measurements of a test subject to evaluate their relation to the dimensions of space suit hardware in creating a predicted suit sizing configuration. From here, subjective comments and test team observations drive iterations to the suit sizing configuration to culminate in an acceptable suit fit for performance of further test evaluations. Understanding the relation of subjective comments to their impact on altering suit sizing is critical in establishing an acceptable suit fit.

spacesuit↗

DOE OSTI2012

Centrifugal separators and related devices and methods

Centrifugal separators and related methods and devices are described. More particularly, centrifugal separators comprising a first fluid supply fitting configured to deliver fluid into a longitudinal fluid passage of a rotor shaft and a second fluid supply fitting sized and configured to sealingly couple with the first fluid supply fitting are described. Also, centrifugal separator systems comprising a manifold having a drain fitting and a cleaning fluid supply fitting are described, wherein the manifold is coupled to a movable member of a support assembly. Additionally, methods of cleaning centrifugal separators are described.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Measurement of 3-Flavour Neutrino Oscillation Parameters in the NOvA Experiment

NOvA is a long-baseline neutrino oscillation experiment consisting of two functionally identical tracking calorimeters, a Near and Far Detector, that measure neutrino interactions induced by the Fermi National Accelerator Laboratory’s NuMI beam at baselines of 1 km and 810 km, respectively. The NuMI beam can be configured to produce either a primary ν µ neutrino or $\bar{ν}$ µ anti-neutrino beam. Neutrino oscillations are observed and measured by the analysis of ν µ + $\bar{ν}$ µ disappearance and νe + $\bar{ν}$ e appearance in the beam, comparing the neutrino energy spectra in the Near and Far detectors means that neutrino oscillation parameters sin 2 θ 23 , |Δ$m^2_{32}$|, and δ CP can be constrained. This thesis presents the 2018 NOvA ν µ +$\bar{ν}$ µ disappearance, ν e +$\bar{ν}$ e appearance, and combined analyses using both neutrino and anti-neutrino data, where oscillation fits have been performed, where possible, on an event-by-event basis rather than on a bin-by-bin basis as has conventionally been used in NOvA oscillation analyses. This allows for better precision in applying both neutrino oscillation probabilities and systematic uncertainties. Furthermore, oscillation analyses for the disappearance, appearance, and combined channels are presented using an unbinned likelihood fit and compared with the equivalent binned χ 2 likelihood fit used in the standard analysis. The 14 ktonne detector equivalent beam exposures used for this thesis are 8.85 × 10 20 and 6.91 × 10 20 protons on target for neutrino and antineutrino data respectively, corresponding to 5 years of NOvA data taking. A combined ν µ + $\bar{ν}$ µ disappearance and ν e + $\bar{ν}$ e appearance fit to the Far Detector data, assuming normal mass ordering and using the event-by-event oscillation and unbinned fitting methodologies, produces oscillation parameter constraints of Δ$m^2_{32}$ = (2.50$^{+0.08}_{-0.06}$) × 10 -3 eV 2 , sin 2 θ 23 = 0.59$^{+0.02}_{-0.04}$, and δ CP = 0.72$^{+0.5}_{-0.9}$π.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2013

Computational Fluid Dynamics Analysis of Flexible Duct Junction Box Design

IBACOS explored the relationships between pressure and physical configurations of flexible duct junction boxes by using computational fluid dynamics (CFD) simulations to predict individual box parameters and total system pressure, thereby ensuring improved HVAC performance. Current Air Conditioning Contractors of America (ACCA) guidance (Group 11, Appendix 3, ACCA Manual D, Rutkowski 2009) allows for unconstrained variation in the number of takeoffs, box sizes, and takeoff locations. The only variables currently used in selecting an equivalent length (EL) are velocity of air in the duct and friction rate, given the first takeoff is located at least twice its diameter away from the inlet. This condition does not account for other factors impacting pressure loss across these types of fittings. For each simulation, the IBACOS team converted pressure loss within a box to an EL to compare variation in ACCA Manual D guidance to the simulated variation. IBACOS chose cases to represent flows reasonably correlating to flows typically encountered in the field and analyzed differences in total pressure due to increases in number and location of takeoffs, box dimensions, and velocity of air, and whether an entrance fitting is included. The team also calculated additional balancing losses for all cases due to discrepancies between intended outlet flows and natural flow splits created by the fitting. In certain asymmetrical cases, the balancing losses were significantly higher than symmetrical cases where the natural splits were close to the targets. Thus, IBACOS has shown additional design constraints that can ensure better system performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2014

New Insights for Improving the Designs of Flexible Duct Junction Boxes (Fact Sheet)

IBACOS explored the relationships between pressure and physical configurations of flexible duct junction boxes by using computational fluid dynamics (CFD) simulations to predict individual box parameters and total system pressure, thereby ensuring improved HVAC performance. Current Air Conditioning Contractors of America (ACCA) guidance (Group 11, Appendix 3, ACCA Manual D, Rutkowski 2009) allows for unconstrained variation in the number of takeoffs, box sizes, and takeoff locations. The only variables currently used in selecting an equivalent length (EL) are velocity of air in the duct and friction rate, given the first takeoff is located at least twice its diameter away from the inlet. This condition does not account for other factors impacting pressure loss across these types of fittings. For each simulation, the IBACOS team converted pressure loss within a box to an EL to compare variation in ACCA Manual D guidance to the simulated variation. IBACOS chose cases to represent flows reasonably correlating to flows typically encountered in the field and analyzed differences in total pressure due to increases in number and location of takeoffs, box dimensions, and velocity of air, and whether an entrance fitting is included. The team also calculated additional balancing losses for all cases due to discrepancies between intended outlet flows and natural flow splits created by the fitting. In certain asymmetrical cases, the balancing losses were significantly higher than symmetrical cases where the natural splits were close to the targets. Thus, IBACOS has shown additional design constraints that can ensure better system performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2013

Computational Fluid Dynamics Analysis of Flexible Duct Junction Box Design

IBACOS explored the relationships between pressure and physical configurations of flexible duct junction boxes by using computational fluid dynamics (CFD) simulations to predict individual box parameters and total system pressure, thereby ensuring improved HVAC performance. Current Air Conditioning Contractors of America (ACCA) guidance (Group 11, Appendix 3, ACCA Manual D, Rutkowski 2009) allows for unconstrained variation in the number of takeoffs, box sizes, and takeoff locations. The only variables currently used in selecting an equivalent length (EL) are velocity of air in the duct and friction rate, given the first takeoff is located at least twice its diameter away from the inlet. This condition does not account for other factors impacting pressure loss across these types of fittings. For each simulation, the IBACOS team converted pressure loss within a box to an EL to compare variation in ACCA Manual D guidance to the simulated variation. IBACOS chose cases to represent flows reasonably correlating to flows typically encountered in the field and analyzed differences in total pressure due to increases in number and location of takeoffs, box dimensions, and velocity of air, and whether an entrance fitting is included. The team also calculated additional balancing losses for all cases due to discrepancies between intended outlet flows and natural flow splits created by the fitting. In certain asymmetrical cases, the balancing losses were significantly higher than symmetrical cases where the natural splits were close to the targets. Thus, IBACOS has shown additional design constraints that can ensure better system performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Variance in offspring sex ratio and maternal allocation in a highly invasive mammal

Abstract Skewed sex ratios at birth are widely reported in wild populations, however, the extent to which parents are able to modulate the sex ratio of offspring to maximize their own fitness remains unclear. This is particularly true for highly polytocous species as maximizing fitness may include trade‐offs between sex ratio and the size and number of offspring in litters. In such cases, it may be adaptive for mothers to adjust both the number of offspring per litter and offspring sex to maximize individual fitness. Investigating maternal sex allocation in wild pigs ( Sus scrofa ) under stochastic environmental conditions, we predicted that under favorable conditions, high‐quality mothers (larger and older) would produce male‐biased litters and invest more in producing larger litters with more males. We also predicted sex ratio would vary relative to litter size, with a male‐bias among smaller litters. We found evidence that increasing wild boar ancestry, maternal age and condition, and resource availability may weakly contribute to male‐biased sex ratio, however, unknown factors not measured in this study are assumed to be more influential. High‐quality mothers allocated more resources to litter production, but this relationship was driven by adjustment of litter size, not sex ratio. There was no relationship between sex ratio and litter size. Collectively, our results emphasized that adjustment of litter size appeared to be the primary reproductive characteristic manipulated in wild pigs to increase fitness rather than adjustment of offspring sex ratio.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2013

Normal Tissue Complication Probability Modeling of Radiation-Induced Hypothyroidism After Head-and-Neck Radiation Therapy

Purpose: To determine the dose-response relationship of the thyroid for radiation-induced hypothyroidism in head-and-neck radiation therapy, according to 6 normal tissue complication probability models, and to find the best-fit parameters of the models. Methods and Materials: Sixty-five patients treated with primary or postoperative radiation therapy for various cancers in the head-and-neck region were prospectively evaluated. Patient serum samples (tri-iodothyronine, thyroxine, thyroid-stimulating hormone [TSH], free tri-iodothyronine, and free thyroxine) were measured before and at regular time intervals until 1 year after the completion of radiation therapy. Dose-volume histograms (DVHs) of the patients' thyroid gland were derived from their computed tomography (CT)-based treatment planning data. Hypothyroidism was defined as increased TSH (subclinical hypothyroidism) or increased TSH in combination with decreased free thyroxine and thyroxine (clinical hypothyroidism). Thyroid DVHs were converted to 2 Gy/fraction equivalent doses using the linear-quadratic formula with {alpha}/{beta} = 3 Gy. The evaluated models included the following: Lyman with the DVH reduced to the equivalent uniform dose (EUD), known as LEUD; Logit-EUD; mean dose; relative seriality; individual critical volume; and population critical volume models. The parameters of the models were obtained by fitting the patients' data using a maximum likelihood analysis method. The goodness of fit of the models was determined by the 2-sample Kolmogorov-Smirnov test. Ranking of the models was made according to Akaike's information criterion. Results: Twenty-nine patients (44.6%) experienced hypothyroidism. None of the models was rejected according to the evaluation of the goodness of fit. The mean dose model was ranked as the best model on the basis of its Akaike's information criterion value. The D{sub 50} estimated from the models was approximately 44 Gy. Conclusions: The implemented normal tissue complication probability models showed a parallel architecture for the thyroid. The mean dose model can be used as the best model to describe the dose-response relationship for hypothyroidism complication.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2014

A procedure for the estimation of the numerical uncertainty of CFD calculations based on grid refinement studies

This paper offers a procedure for the estimation of the numerical uncertainty of any integral or local flow quantity as a result of a fluid flow computation; the procedure requires solutions on systematically refined grids. The error is estimated with power series expansions as a function of the typical cell size. These expansions, of which four types are used, are fitted to the data in the least-squares sense. The selection of the best error estimate is based on the standard deviation of the fits. The error estimate is converted into an uncertainty with a safety factor that depends on the observed order of grid convergence and on the standard deviation of the fit. For well-behaved data sets, i.e. monotonic convergence with the expected observed order of grid convergence and no scatter in the data, the method reduces to the well known Grid Convergence Index. Examples of application of the procedure are included. - Highlights: • Estimation of the numerical uncertainty of any integral or local flow quantity. • Least squares fits to power series expansions to handle noisy data. • Excellent results obtained for manufactured solutions. • Consistent results obtained for practical CFD calculations. • Reduces to the well known Grid Convergence Index for well-behaved data sets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Current Issues in Nuclear Data Evaluation Methodology: {sup 235}U Prompt Fission Neutron Spectra and Multiplicity for Thermal Neutrons

Issues in evaluation methodology of the prompt fission neutron spectra (PFNS) and neutron multiplicity for the thermal-neutron-induced fission of the {sup 235}U are discussed. The inconsistency between the experimental differential and integral data is addressed. By using differential data as ”shape data” good consistency was achieved between available sets of differential data. Integral dosimetry data have been used to define the PFNS slope at high outgoing neutron energies, where the quality of the differential data is poor. The inclusion into the fit of measured integral (spectrum-averaged) cross sections had a very small impact in the region where differential PFNS data are abundant and accurate, but removed the discrepancy with integral data at higher neutron emission energies. All experimental data are consistently fitted giving a PFNS average energy of 2.008 MeV. The impact on criticality prediction of the newly evaluated PFNS was tested. The highly enriched {sup 235}U solution assemblies with high leakage HEU-SOL-THERM-001 and HEU-SOL-THERM-009 benchmarks are the most sensitive to the PFNS. Criticality calculations for those solutions show a significant increase in reactivity if the average neutron energy of the fission neutrons is reduced from the ENDF/B-VI.5 value of 2.03 MeV. The proposed reduction of the PFNS average energy by 1.1% can be compensated by reducing the average number of neutrons per fission ν{sup ¯} at the thermal energy to the Gwin et al. measured value. The simple least-squares PFNS fit was confirmed by a more sophisticated combined fit of differential PFNS data for {sup 233,235}U, {sup 239}Pu and {sup 252}Cf nuclides with the generalised least-squares method using the GMA and GANDR codes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Water dynamics in C–S–H and M-S-H cement pastes: A revised jump-diffusion and rotation-diffusion model

The Quasi-Elastic Neutron Scattering (QENS) spectra from four cement pastes are re-analyzed by a new revised jump-diffusion and rotation-diffusion model (rJRM). From the QENS fit, it can be seen that the rJRM is an improved model to fit QENS spectra within the whole detected neutron energy transfer and scattering vector. By the rJRM fitting, the structure parameters extracted from QENS spectra show that both the additives aluminum-silicate nanotubes (ASN) and carboxyl group functionalized ASN (ASN-COOH) can improve magnesium-silicate-hydrate (M-S-H) toward calcium-silicate-hydrate (C–S–H) direction in mechanical properties, but the improvement is weakened with decreasing temperatures. The extracted dynamical parameters show that there is a dynamic anomaly near 230 K in not only translational but also rotational diffusion of water confined in all the investigated samples. In conclusion, the anomaly in rotational diffusion is new compared with those results obtained by the QENS fit using other models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Opportunities and Challenges for Machine Learning-Assisted Enzyme Engineering

Enzymes can be engineered at the level of their amino acid sequences to optimize key properties such as expression, stability, substrate range, and catalytic efficiency or even to unlock new catalytic activities not found in nature. Because the search space of possible proteins is vast, enzyme engineering usually involves discovering an enzyme starting point that has some level of the desired activity followed by directed evolution to improve its “fitness” for a desired application. Recently, machine learning (ML) has emerged as a powerful tool to complement this empirical process. ML models can contribute to (1) starting point discovery by functional annotation of known protein sequences or generating novel protein sequences with desired functions and (2) navigating protein fitness landscapes for fitness optimization by learning mappings between protein sequences and their associated fitness values. In this Outlook, we explain how ML complements enzyme engineering and discuss its future potential to unlock improved engineering outcomes.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

Revision of laser-induced damage threshold evaluation from damage probability data

In this study, the applicability of commonly used Damage Frequency Method (DFM) is addressed in the context of Laser-Induced Damage Threshold (LIDT) testing with pulsed lasers. A simplified computer model representing the statistical interaction between laser irradiation and randomly distributed damage precursors is applied for Monte Carlo experiments. The reproducibility of LIDT predicted from DFM is examined under both idealized and realistic laser irradiation conditions by performing numerical 1-on-1 tests. A widely accepted linear fitting resulted in systematic errors when estimating LIDT and its error bars. For the same purpose, a Bayesian approach was proposed. A novel concept of parametric regression based on varying kernel and maximum likelihood fitting technique is introduced and studied. Such approach exhibited clear advantages over conventional linear fitting and led to more reproducible LIDT evaluation. Furthermore, LIDT error bars are obtained as a natural outcome of parametric fitting which exhibit realistic values. The proposed technique has been validated on two conventionally polished fused silica samples (355 nm, 5.7 ns).

36 MATERIALS SCIENCE↗