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Results for “Hypothesis testing”

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NASA NTRS1976

A method for generating numerical pilot opinion ratings using the optimal pilot model

A method for generating numerical pilot opinion ratings using the optimal pilot model is introduced. The method is contained in a rating hypothesis which states that the numerical rating which a human pilot assigns to a specific vehicle and task can be directly related to the numerical value of the index of performance resulting from the optimal pilot modeling procedure as applied to that vehicle and task. The hypothesis is tested using the data from four piloted simulations. The results indicate that the hypothesis is reasonable, but that the predictive capability of the method is a strong function of the accuracy of the pilot model itself. This accuracy is, in turn, dependent upon the parameters which define the optimal modeling problem. A procedure for specifying the parameters for the optimal pilot model in the absence of experimental data is suggested.

Hess, R. A.↗

NASA NTRS1993

A study of the x ray environment of radio galaxies

We are currently working on a program to use extensive x-ray and radio databases to investigate the relationship between extended radio emission and environment in clusters of galaxies. The radio galaxy morphology is determined using VLA imaging and the x-ray properties are determined from Einstein IPC images. This study is motivated by the hypothesis that the key to understanding radio galaxies lies in the local environment. To test this hypothesis we have studied the detailed relationship between galaxy radio emission and the x-ray morphology of their parent clusters. In this pilot study we have used 35 radio sources found in 27 clusters. We have determined the position angle of the x-ray and radio emission, and x-ray and radio luminosities. The x-ray position was taken to be the position of peak flux of the subclump containing the radio galaxy. The radio position was taken to be the position of the galaxy. We do not find a correlation between the x-ray and radio source position angle. This remains true when the sample is divided into subsamples according to radio morphology (wide angle tail, twin jet, narrow angle tail galaxies). We find a weak correlation between the radio source luminosity and the x-ray luminosity. We have computed the distance from the radio galaxy position to the center of the x-ray clump. We find a mean distance from the x-ray clump center of 0.16 Mpc for the radio galaxies in this sample. The mean distance to the nearest clump of x-ray emission is typically half the distance to the optical cluster center. We thus find strong evidence that radio galaxies are located very close to clumps of x-ray emission. These subclumps are not always affiliated with the central cluster x-ray emission. This supports our hypothesis that x-ray emission may provide a key to understanding radio galaxy morphology. We find evidence that radio galaxies occur in clusters that contain prominent substructures. Radio galaxies may thus provide an added diagnostic of the cluster dynamical state.

Rhee, George F.↗

NASA NTRS2001

Left ventricular, systemic arterial, and baroreflex responses to ketamine and TEE in chronically instrumented monkeys

Effects of prescribed doses of ketamine five minutes after application and influences of transesophageal echocardiography (TEE) on left ventricular, systemic arterial, and baroreflex responses were investigated to test the hypothesis that ketamine and/or TEE probe insertion alter cardiovascular function. Seven rhesus monkeys were tested under each of four randomly selected experimental conditions: (1) intravenous bolus dose of ketamine (0.5 ml), (2) continuous infusion of ketamine (500 mg/kg/min), (3) continuous infusion of ketamine (500 mg/kg/min) with TEE, and (4) control (no ketamine or TEE). Monkeys were chronically instrumented with a high fidelity, dual-sensor micromanometer to measure left ventricular and aortic pressure and a transit-time ultrasound probe to measure aortic flow. These measures were used to calculate left ventricular function. A 4-element Windkessel lumped-parameter model was used to estimate total peripheral resistance and systemic arterial compliance. Baroreflex response was calculated as the change in R-R interval divided by the change in mean aortic pressure measured during administration of graded concentrations of nitroprusside. The results indicated that five minutes after ketamine application heart rate and left ventricular diastolic compliance decreased while TEE increased aortic systolic and diastolic pressure. We conclude that ketamine may be administered as either a bolus or continuous infusion without affecting cardiovascular function 5 minutes after application while the insertion of a TEE probe will increase aortic pressure. The results for both ketamine and TEE illustrate the classic "Hawthorne Effect," where the observed values are partly a function of the measurement process. Measures of aortic pressure, heart rate, and left ventricular diastolic pressure should be viewed as relative, as opposed to absolute, when organisms are sedated with ketamine or instrumented with a TEE probe.

Non-NASA Center↗

DOE OSTI2019

Structure Guided Functional Studies of a Lipoprotein Involved in Salmonella Copper Homeostasis

Cells from aerobic organisms require copper ions to generate biochemical energy and for certain enzyme‐catalyzed redox reactions. However, recent studies suggest that when bacteria are engulfed by phagosomes within macrophages, Cu 2+ is used in high concentrations, among other molecules, to kill the bacterium. To infect a host, bacteria such as Salmonella enterica must survive this toxic environment containing high Cu 2+ levels. A recently discovered protein of unknown function, DcrB, plays a role in copper homeostasis within Salmonella enterica , a major cause of food‐borne illness. DcrB is a small lipoprotein anchored to the periplasmic face of the cytoplasmic membrane. Currently, Salmonella phenotypic assays have shown DcrB is necessary for growth in high levels of Cu 2+ . The hypothesis of this project is that DcrB binds copper and possibly other divalent cations. To test this hypothesis, we used thermal stability assays paired with structure‐based functional studies. We examined the effect of divalent cations on the stability of purified DcrB protein using a fluorescence‐based thermal shift assay and circular dichroism. Furthermore, we are using our recent crystallographic structure of DcrB to identify possible metal ion binding sites and to test whether each hypothesized metal ion binding site is required for the ability of DcrB to confer resistance to Cu 2+ . For each site, we used site‐directed mutagenesis to generate an allele of dcrB that encodes a DcrB variant lacking the functional side‐chains at the site. Then, we determined whether a multicopy plasmid that contains the mutant allele of dcrB can complement the copper sensitivity of a dcrB knockout mutant of Salmonella enterica . Our results have established the specificity of DcrB for binding divalent cations and have led to the identification of potential metal binding sites, which we anticipate will shed light on the role of DcrB in metal homeostasis in pathogenic bacteria. Support or Funding Information This research was supported by a UW‐La Crosse Faculty Research Grant (JFM), a UW‐La Crosse Undergraduate Research Grant (RWS), and the Dean's Distinguished Fellowship (RWS). This research used resources of the Advanced Photon Source, a U.S. Department of Energy Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DEAC0206CH11357. Use of the LS‐CAT Sector 21 was supported by the Michigan Economic Development Corporation and the Michigan Technology Tri‐Corridor (Grant 085P1000817). This abstract is from the Experimental Biology 2019 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Soens, Ross↗

DOE OSTI2018

Rates of subcritical cracking and long-term rock erosion

Bedrock fracture is a key element of rock erosion and subsequent surface processes. We test the hypothesis that rock's susceptibility to subcritical cracking, a specific type of fracturing, significantly drives and limits rock erosion. We measured 10 Be-derived erosion rates, compressive strength, and crack characteristics on 20 outcrops of different rock units (quartzite, granite, and two metasandstones) in the northern Blue Ridge Mountains of Virginia (USA). We also measured the subcritical cracking index (n), Charles’s law velocity constant (A), and fracture toughness (K IC ) of samples from four of the same outcrops, representative of each rock type. Erosion rates range from 1.16 ± 0.67 to 32.3 ± 7.8 m/m.y. We find strong correlations—across the four rock units—between average erosion rates and the three subcritical cracking parameters (R 2 > 0.85, p < 0.05), but not compressive strength (R 2 = 0.6; p > 0.1). We also find a correlative relationship between n and outcrop fracture length (R 2 = 0.91; p < 0.05). The latter correlation is consistent with that of published model predictions, further indicating a mechanistic link between subcritical cracking and rock erosion. We infer that subcritical cracking parameters closely tie to erosion rates, because subcritical cracking is the dominant process of mechanical weathering, leading to positive feedbacks relating subcritical cracking rates, crack length, porosity, and water accessibility. Finally, these data are the first that directly test and support the hypothesis that subcritical cracking can set the pace of long-term rock erosion.

58 GEOSCIENCES↗

DOE OSTI2019

Close‐kin mating, but not inbred parents, reduces hatching rates and offspring quality in a threatened tortoise

Abstract Inbreeding depression, the reduction in fitness due to mating of related individuals, is of particular conservation concern in species with small, isolated populations. Although inbreeding depression is widespread in natural populations, long‐lived species may be buffered from its effects during population declines due to long generation times and thus are less likely to have evolved mechanisms of inbreeding avoidance than species with shorter generation times. However, empirical evidence of the consequences of inbreeding in threatened, long‐lived species is limited. In this study, we leverage a well‐studied population of gopher tortoises, Gopherus polyphemus , to examine the role of inbreeding depression and the potential for behavioural inbreeding avoidance in a natural population of a long‐lived species. We tested the hypothesis that increased parental inbreeding leads to reduced hatching rates and offspring quality. Additionally, we tested for evidence of inbreeding avoidance. We found that high parental relatedness results in offspring with lower quality and that high parental relatedness is correlated with reduced hatching success. However, we found that hatching success and offspring quality increase with maternal inbreeding, likely due to highly inbred females mating with more distantly related males. We did not find evidence for inbreeding avoidance in males and outbred females, suggesting sex‐specific evolutionary trade‐offs may have driven the evolution of mating behaviour. Our results demonstrate inbreeding depression in a long‐lived species and that the evolution of inbreeding avoidance is shaped by multiple selective forces.

Yuan, Michael L.↗

DOE OSTI2017

Conservation of Species- and Trait-Based Modeling Network Interactions in Extremely Acidic Microbial Community Assembly

Understanding microbial interactions is essential to decipher the mechanisms of community assembly and their effects on ecosystem functioning, however, the conservation of species- and trait-based network interactions along environmental gradient remains largely unknown. Here, by using the network-based analyses with three paralleled data sets derived from 16S rRNA gene pyrosequencing, functional microarray, and predicted metagenome, we test our hypothesis that the network interactions of traits are more conserved than those of taxonomic measures, with significantly lower variation of network characteristics along the environmental gradient in acid mine drainage. The results showed that although the overall network characteristics remained similar, the structural variation was significantly lower at trait levels. The higher conserved individual node topological properties at trait level rather than at species level indicated that the responses of diverse traits remained relatively consistent even though different species played key roles under different environmental conditions. Additionally, the randomization tests revealed that it could not reject the null hypothesis that species-based correlations were random, while the tests suggested that correlation patterns of traits were non-random. Furthermore, relationships between trait-based network characteristics and environmental properties implied that trait-based networks might be more useful in reflecting the variation of ecosystem function. Taken together, our results suggest that deterministic trait-based community assembly results in greater conservation of network interaction, which may ensure ecosystem function across environmental regimes, emphasizing the potential importance of measuring the complexity and conservation of network interaction in evaluating the ecosystem stability and functioning.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1978

Ion microprobe analyses of aluminous lunar glasses - A test of the 'rock type' hypothesis

Previous soil survey investigations found that there are natural groupings of glass compositions in lunar soils and that the average major element composition of some of these groupings is the same at widely separated lunar landing sites. This led soil survey enthusiasts to promote the hypothesis that the average composition of glass groupings represents the composition of primary lunar 'rock types'. In this investigation the trace element composition of numerous aluminous glass particles was determined by the ion microprobe method as a test of the above mentioned 'rock type' hypothesis. It was found that within any grouping of aluminous lunar glasses by major element content, there is considerable scatter in the refractory trace element content. In addition, aluminous glasses grouped by major elements were found to have different average trace element contents at different sites (Apollo 15, 16 and Luna 20). This evidence argues that natural groupings in glass compositions are determined by regolith processes and may not represent the composition of primary lunar 'rock types'.

Meyer, C., Jr.↗

DOE OSTI2015

Report detailing comparative analysis of results from high flux isotope reactor and national institute of standards technology small-angle neutron scattering experiments

The major issues regarding irradiation effects are discussed in [1-3] and have also been discussed in previous progress and milestone reports. As noted previously, of the many significant issues discussed, the issue considered to have the most impact on the current regulatory process is that associated with effects of neutron irradiation on RPV steels at high fluence, for long irradiation times, and as affected by neutron flux. It is clear that embrittlement of RPV steels is a critical issue that may limit LWR plant life extension. The primary objective of the LWRSP RPV task is to develop robust predictions of transition temperature shifts (TTS) at high fluence ( t) to at least 1020 n/cm 2 (>1 MeV) pertinent to plant operation of some pressurized water reactors (PWR) for 80 full power years. Correlations between the high flux test reactor results and low flux surveillance specimens must be established for proper RPV embrittlement predictions of the current nuclear power fleet. Additionally, a complete understanding of defect evolution for high nickel RPV steels is needed to characterize the embrittlement potential of Mn-Ni-enriched precipitates (MNPs), particularly for the high fluence regime. While understanding of copper-enriched precipitates (CRPs) have been fully developed, the recent discovery and experimental verification [4] of late blooming MNPs with little to no copper for nucleation has stimulated research efforts to understand the evolution of these phases. New and existing databases will be combined to support developing physically based models of TTS for high fluence-low flux ( < 10 11n/cm 2 -s) conditions, beyond the existing surveillance database, to neutron fluences of at least 1 1020 n/cm2 (>1 MeV). Moreover, large number of various RPV materials have been irradiated in ATR-2 experiment and will be jointly studied by University of California Santa Barbara (UCSB) and ORNL to address majority of microstructural characteristics discussed above, see Ref. [5] and [6] for details. UCSB has performed a large number of SANS experiments in the past at the National Institute of Standards and Technology (NIST) Center for Neutron Research (NCNR). These data are taken from RPV steels irradiated in a wide range of flux-fluence space and will be very useful in comparing to the upcoming UCSB ATR-2 irradiation characterization since most of the SANS experiments with ATR-2 materials will be performed at ORNL High Flux Isotope Reactor (HFIR). However in the previous report [7], some discrepancies were observed between HFIR and NCNR generated data. One of the hypotheses was that there was some kind of extra scattering occurring off the sample holders that results in the HFIR curves falling above the NCNR curves. To test this hypothesis, UCSB provided thermally aged samples that have been previously run at NCNR to ORNL for testing at HFIR while ORNL performed some improvements to experimental set up at HFIR. This report provides the status for the Level 3 Milestone (M3LW-15OR0402013), Complete report detailing comparative analysis of results from High Flux Isotope Reactor and National Institute of Standards and Technology small-angle neutron scattering experiments. This milestone is associated with small-angle neutron scattering characterization at the High Flux Isotope Reactor of various model alloys that had been previously characterized at NCNR by UCSB.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Analysis of Organoiodide Adsorption Mechanisms

If the United States were to engage in the reprocessing of used nuclear fuel, radioactive iodine must be removed from multiple plant off-gas streams to comply with governing regulations. One of these streams is the vessel off-gas (VOG), which arises from the separations process and is expected to contain iodine in primarily organic iodine forms and at parts-per-billion concentrations. The relative lack of knowledge surrounding organic iodine removal from the VOG prompted the US Department of Energy’s Office of Nuclear Energy to initiate experimental efforts targeted at understanding organic iodide removal from prototypic VOG streams. At Oak Ridge National Laboratory (ORNL), this effort has focused on developing a comprehensive understanding of iodine removal from VOG streams by using silver-based sorbents. An important aspect of this testing is developing an understanding of how the sorption of methyl iodide (CH 3 I), the most studied organic iodide species to date, compares with the sorption of other volatile organic iodide species potentially present in the VOG. The work presented here reflects initial testing that will continue to be developed, and final results will be incorporated into an end-of-year report that details a multiyear testing campaign designed to understand iodine mitigation from VOG streams. The goal of these experiments was to determine whether similar reaction pathways govern both CH 3 I and iodobutane (C 4 H 9 I) sorption onto silver mordenite (AgZ), a common silver-based iodine sorbent. More specifically, the authors hypothesized that the sorption of C 4 H 9 I by AgZ will result in the formation of butanol (C 4 H9OH). Effluent monitoring of CH 3 I sorption testing has confirmed methanol production, but analogous monitoring of effluents from C 4 H 9 I sorption studies has not been performed. A series of tests was completed to test this hypothesis with the aim of detecting C 4 H 9 OH downstream of the AgZ bed. Test conditions varied the bed depth, gas stream humidity, and bed temperature post sorption. The effluent gas stream downstream of the AgZ bed was sampled by using gas-tight syringes, and these samples were analyzed by a gas chromatograph coupled to a mass spectrometer. Thin bed C 4 H 9 I tests conducted at -65 and 0°C dew points did not result in C 4 H 9 OH detection in the effluent. This suggests that the sorption mechanism and subsequent reactions could be different from those observed for CH 3 I. The sorption testing continues; additional results will be included in final end-of-year report and will increase the fundamental understanding of organic iodide sorption by AgZ from VOG streams.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1994

Physiological time-series analysis: what does regularity quantify?

Approximate entropy (ApEn) is a recently developed statistic quantifying regularity and complexity that appears to have potential application to a wide variety of physiological and clinical time-series data. The focus here is to provide a better understanding of ApEn to facilitate its proper utilization, application, and interpretation. After giving the formal mathematical description of ApEn, we provide a multistep description of the algorithm as applied to two contrasting clinical heart rate data sets. We discuss algorithm implementation and interpretation and introduce a general mathematical hypothesis of the dynamics of a wide class of diseases, indicating the utility of ApEn to test this hypothesis. We indicate the relationship of ApEn to variability measures, the Fourier spectrum, and algorithms motivated by study of chaotic dynamics. We discuss further mathematical properties of ApEn, including the choice of input parameters, statistical issues, and modeling considerations, and we conclude with a section on caveats to ensure correct ApEn utilization.

NASA Discipline Cardiopulmonary↗

DOE OSTI2021

Recombination of Hydrogen in the Iodine Reactors

The H-Canyon facility is currently dissolving spent nuclear fuel, including Material Test Reactor (MTR) and High Flux Isotope Reactor (HFIR) fuel. Dissolution of aluminum spent nuclear fuel produces hydrogen and other NOx gases. A theory long held by H-Canyon Engineering and Facility Technical Advisors that the silver nitrate-coated berl saddles, present in the iodine reactor, used for off-gas treatment were acting as a catalytic hydrogen recombiner was captured during an external review of the Accelerated Basin Deinventory program. Results from a separate SRNL project using a Raman Spectrometer to monitor the offgas from the dissolution process indicated a lack of the expected hydrogen in the off-gas stream. To test this hypothesis, a laboratory scale iodine reactor was assembled and filled with silver nitrate-coated berl saddles. Testing with this laboratory scale reactor confirmed the recombination of hydrogen when a simulated dissolver off-gas was passed through the reactor containing silver nitrate-coated berl saddles at 173-188 °C. Control experiments performed with uncoated berl saddles resulted in no change to the hydrogen concentration after passing through the reactor. The residence time of the gas in the reactor was varied to determine if residence time had an impact on the amount of hydrogen recombination occurring. Results from these experiments indicated that at the shortest residence times tested (~5 seconds) recombination of the hydrogen still exceeded 90%; however, the percent recombination did increase at longer residence times, reaching 97.9% or greater for residence times over 10 seconds. Finally, testing performed with a simplified off-gas composition containing only hydrogen and air gave similar results, indicating that the presence of NO and N 2 O gases in the stream do not play a role in the recombination reaction.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Influence of water flow on heterotrophic respiration of natural soils

New evidence highlights the importance of hydrology to microbial decomposition of organic matter in soils. The objective of this study was to build a reproducible and controlled capability for measuring soil respiration in the laboratory and to test the hypothesis: Soil respiration rate in a flowing system will stay higher compared to in static water. We tested replicates for flowing versus non-flowing soil water for two different soils. The water content was maintained at a consistent saturation in the flowing system but significantly desaturated in the no-flow soils over the course of a 10-day and 28-day experiment. The measured respiration had a significantly higher rate of change in the first day for one soil but after the first day and for the entire reaction for the second soil there was no measurable difference in respiration.

58 GEOSCIENCES↗

DOE OSTI2017

The Metallicity Distribution and Hot Jupiter Rate of the Kepler Field: Hectochelle High-resolution Spectroscopy for 776 Kepler Target Stars

The occurrence rate of hot Jupiters from the Kepler transit survey is roughly half that of radial velocity surveys targeting solar neighborhood stars. One hypothesis to explain this difference is that the two surveys target stars with different stellar metallicity distributions. To test this hypothesis, we measure the metallicity distribution of the Kepler targets using the Hectochelle multi-fiber, high-resolution spectrograph. Limiting our spectroscopic analysis to 610 dwarf stars in our sample with logg > 3.5, we measure a metallicity distribution characterized by a mean of [M/H]{sub mean}=−0.045±0.009, in agreement with previous studies of the Kepler field target stars. In comparison, the metallicity distribution of the California Planet Search radial velocity sample has a mean of [M/H]{sub CPS,mean}=−0.005±0.006, and the samples come from different parent populations according to a Kolmogorov–Smirnov test. We refit the exponential relation between the fraction of stars hosting a close-in giant planet and the host star metallicity using a sample of dwarf stars from the California Planet Search with updated metallicities. The best-fit relation tells us that the difference in metallicity between the two samples is insufficient to explain the discrepant hot Jupiter occurrence rates; the metallicity difference would need to be ≃0.2–0.3 dex for perfect agreement. We also show that (sub)giant contamination in the Kepler sample cannot reconcile the two occurrence calculations. We conclude that other factors, such as binary contamination and imperfect stellar properties, must also be at play.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1974

Seismic scattering and shallow structure of the moon in Oceanus Procellarum

Scattering in a high-Q medium has been the best hypothesis to date for explaining the observation of a long, reverberating train of waves in lunar seismographs. To test this hypothesis qualitatively, two experiments were devised which simulated this scattering and reproduced actual lunar seismographs. Pulses were propagated across a plate with grooves cut half-way through, and then were propagated along the edge of a plate with holes drilled within a skin depth of the edge. The seismographs of near impacts and moonquakes recorded by the Apollo 12 station in two frequency bands were studied. The impacts were those of S4B Saturn boosters and LM ascent stages. Interpretation of these data suggests the existence of a scattering layer 25 km thick with a Q of 5000. The density of the scatterers decreases with depth, suggesting that they are associated with cratering, or that they consist of cracks which anneal with depth.

Dainty, A. M.↗

NASA NTRS2003

Evidence for altered alpha-adrenoreceptor responsiveness after a single bout of maximal exercise

We studied hemodynamic responses to alpha- and beta-receptor agonists in eight men to test the hypothesis that adrenoreceptor responsiveness is altered within 24 h of the performance of maximal exercise. Adrenoreceptor responsiveness was tested under two experimental conditions (with and without maximal exercise). Adrenoreceptor tests were performed 24 h after each subject performed graded upright cycle ergometry to volitional exhaustion. The 2 test days (experimental conditions) were separated by at least 1 wk, and the order of exercise and no-exercise conditions was counterbalanced. Steady-state graded infusions of phenylephrine (PE) and isoproterenol (Iso) were used to assess alpha- and beta-adrenoreceptor responsiveness, respectively. Slopes calculated from linear regressions between Iso and PE doses and changes in heart rate, blood pressure, and leg vascular resistance for each subject were used as an index of alpha- and beta-adrenoreceptor responsiveness. The slope of the relationship between heart rate and Iso with maximal exercise was 1773 +/- 164 beats x microm-1x kg-1x min-1 compared with 1987 +/- 142 beats x microg-1x kg-1x min-1 without exercise (P = 0.158), whereas the slopes of the relationship between vascular resistance to Iso were -438 +/- 123 peripheral resistance units (PRU) x microg-1x kg-1x min-1 with maximal exercise and -429 +/- 105 x microg-1x kg-1 x min-1 without exercise (P = 0.904). Maximal exercise was associated with greater (P < 0.05) vascular resistance (15.1 +/- 2.8 PRU x microg-1 kg-1x min-1) and mean arterial blood pressure (15.8 +/- 2.1 mmHg. microg-1x kg-1x min-1) responses to PE infusion compared with no exercise (9.0 +/- 2.0 PRU x microg-1 kg-1 x min-1 and 10.9 +/- 2.0 mmHg. microg-1x kg-1x min-1, respectively). These results provide evidence that a single bout of maximal exercise increases alpha1-adrenoreceptor responsiveness within 24 h without affecting beta-cardiac and vascular adrenoreceptor responses.

Non-NASA Center↗

DOE OSTI2016

Modeling of inertial deposition in scaled models of rat and human nasal airways: Towards in vitro regional dosimetry in small animals

Rodents are routinely used in inhalation toxicology tests as human surrogates. However, in vitro dosimetry tests in rodent casts are still scarce due to small rodent airways and in vitro tests to quantify sub-regional dosimetry are still impractical. We hypothesized that for inertial particles whose deposition is dominated by airflow convection (Reynolds number) and particle inertia (Stokes number), the deposition should be similar among airway replicas of different scales if their Reynolds and Stokes numbers are kept the same. In this study, we aimed to (1) numerically test the hypothesis in three airway geometries: a USP induction port, a human nose model, and a Sprague-Dawley rat nose model, and (2) find the range of applicability of this hypothesis. Five variants of the USP and human nose models and three variants of the rat nose model were tested. Inhalation rates and particle sizes were scaled to match the Reynolds number and Stokes numbers. A low-Reynolds-number k–ω model was used to resolve the airflow and a Lagrangian tracking algorithm was used to simulate the particle transport and deposition. Statistical analysis of predicted doses was conducted using ANOVA. For normal inhalation rates and particle dia- meters ranging from 0.5 to 24 mm, the deposition differences between the life-size and scaled models are insignificant for all airway geometries considered (i.e., human nose, USP, and rat nose). Furthermore, the deposition patterns and exit particle profiles also look similar among scaled models. However, deposition rates and patterns start to deviate if inhalation rates are too low, or particle sizes are too large. For the rat nose, the threshold velocity was found to be 0.71 m/s and the threshold Froude number to be 50. Results of this study provide a theoretical foundation for sub-regional in vitro dosimetry tests in small animals and for interpretation of data from inter-species or intra-species with varying body sizes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Quantifying Membrane Structure and Dynamics during Bioproduct Production in Zymomonas mobilis by Molecular Simulation

The conversion of lignocellulosic biomass into biofuels and bioproducts by microbial biorefineries is central to a sustainable chemical industry. Zymomonas mobilis is one such biorefinery chassis and is resistant to ethanol stress, leading to its use in biomass conversion to biofuels and bioproducts. However, Z. mobilis growth is often inhibited by organic acids, aldehydes, alcohols, ketones, and amides found in biomass hydrolysate. The resulting slow growth inhibits production and as a result drives up the price for the resulting products. One hypothesis is that these molecules interact with or disrupt the bacterial membrane, triggering stress responses and hindering growth. To test this hypothesis at the molecular level, we employ all-atom molecular dynamics (MD) simulations to investigate lignocellulose-derived small molecules and their impact on a biologically relevant Z. mobilis membrane model. Simulations were conducted across a range of inhibitor concentrations from 0 to 2.5 mol %, analyzing key membrane properties such as area per lipid (APL), membrane thickness, lipid-order parameter (−S CH ), lateral diffusion coefficient (D xy ), and permeability coefficient (Pm). From simulation, we observed altered membrane structure and dynamics at these modest small molecule concentrations commonly found in hydrolysates. Generally, the membranes become thinner, with a higher area per lipid and lower-order parameter as the small molecule concentration increases. These trends are stronger for more hydrophobic molecules with greater hydrophobic bulk, as isobutanol, propanol, and propanoic acid showed greater membrane perturbations as the concentration increased compared to other small molecules. Tracking small molecule distributions directly in our equilibrium simulations allows us to determine concentration-dependent free energy profiles for these molecules. While the trends are noisy, generally the barriers to crossing the membrane decrease as the concentration increases, indicating that the membranes become leakier as small molecule concentrations rise. Comparing between native Z. mobilis membranes with hopanoids and membranes sharing the same phospholipid composition but without hopanoids, hopanoids stabilize and order the membrane for smaller molecules to maintain membrane structure but appear insufficient for larger hydrophobic molecules like isobutanol. These findings provide a mechanistic understanding of how small molecules found in biomass degradation streams interact with the Z. mobilis membrane, offering valuable insights for future strain engineering efforts to optimize biofuel and bioproduct synthesis from biomass feedstocks by highlighting limits to small molecule tolerance. This knowledge can guide the modification of membrane composition to develop more robust microbes, thereby improving microbial survival and yields in industrial contexts.

Singh, Nitin Kumar [Michigan State Univ., East Lan↗