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NASA NTRS1993

The sand bag model of the dispersion of the cosmic body in the atmosphere

The strength of the extraterrestrial bodies depends on their structure, composition, dimensions, and the history of this body. The fragmentation of the body due to aerodynamic stresses begins at sufficiently large heights above the surface of the Earth. The process of fragmentation and dispersion of the fragments usually is studied by the hydrodynamic or even gasdynamic models. If the fragmentation process begins due to the initial cracks and faults of the body, or this body consists of large boulders glued by ice, the strength of these boulders after fragmentation remains higher than the aerodynamic stresses exerted at the remaining part of the body. It is supposed that fragmentation occurs at initial moment t = 0 at some height z(sub o) above the surface of the air, these fragments remain solid. The possibility of further fragmentation during the remaining part of the trajectory is not taken into account. If the number of these parts is large enough and their size is small in comparison to the initial radius of the body than we can use the sand bag model proposed in qualitative form.

Teterev, A. V.↗

NASA NTRS1959

Measurements of Local Heat Transfer and Pressure on Six 2-Inch-Diameter Blunt Bodies at a Mach Number of 4.95 and at Reynolds Numbers Per Foot up to 81 x 10(exp 6)

Measurements of the local heat transfer and pressure distribution have been made on six 2-inch-diameter, blunt, axially symmetric bodies in the Langley gas dynamics laboratory at a Mach number of 4.95 and at Reynolds numbers per foot up to 81 x 10(exp 6). During the investigation laminar flow was observed over a hemispherical-nosed body having a surface finish from 10 to 20 microinches at the highest test Reynolds number per foot (for this configuration) of 77.4 x 10(exp 6). Though it was repeatedly possible to measure completely laminar flow at this Reynolds number for the hemisphere, it was not possible to observe completely laminar flow on the flat-nosed body for similar conditions. The significance of this phenomenon is obscured by the observation that the effects of particle impacts on the surface in causing roughness were more pronounced on the flat-nosed body. For engineering purposes, a method developed by M. Richard Dennison while employed by Lockheed Aircraft Corporation appears to be a reasonable procedure for estimating turbulent heat transfer provided transition occurs at a forward location on the body. For rearward-transition locations, the method is much poorer for the hemispherical nose than for the flat nose. The pressures measured on the hemisphere agreed very well with those of the modified Newtonian theory, whereas the pressures on all other bodies, except on the flat-nosed body, were bracketed by modified Newtonian theory both with and without centrifugal forces. For the hemisphere, the stagnation-point velocity gradient agreed very well with Newtonian theory. The stagnation-point velocity gradient for the flat- nosed model was 0.31 of the value for the hemispherical-nosed model. If a Newtonian type of flow is assumed, the ratio 0.31 will be independent of Much number and real-gas effects.

Cooper, Morton↗

NASA NTRS2004

Full-Body Gaze Control Mechanisms Elicited During Locomotion: Effects Of VOR Adaptation

Control of locomotion requires precise interaction between several sensorimotor subsystems. During locomotion the performer must satisfy two performance criteria: maintain stable forward translation and to stabilize gaze (McDonald, et al., 1997). Precise coordination demands integration of multiple sensorimotor subsystems for fulfilling both criteria. In order to test the general hypothesis that the whole body can serve as an integrated gaze stabilization system, we have previously investigated how the multiple, interdependent full-body sensorimotor subsystems respond to changes in gaze stabilization task constraints during locomotion (Mulavara and Bloomberg, 2003). The results suggest that the full body contributes to gaze stabilization during locomotion, and that its different functional elements respond to changes in visual task constraints. The goal of this study was to determine how the multiple, interdependent, full-body sensorimotor subsystems aiding gaze stabilization during locomotion are functionally coordinated after the vestibulo-ocular reflex (VOR) gain has been altered. We investigated the potential of adaptive remodeling of the full-body gaze control system following exposure to visual-vestibular conflict known to adaptively reduce the VOR. Subjects (n=14) walked (6.4 km/h) on the treadmill before and after they were exposed to 0.5X manifying lenses worn for 30 minutes during self-generated sinusoidal vertical head rotations performed while seated. In this study we measured: temporal parameters of gait, full body sagittal plane segmental kinematics of the head, trunk, thigh, shank and foot, accelerations along the vertical axis at the head and the shank, and the vertical forces acting on the support surface. Results indicate that, following exposure to the 0.5X minifying lenses, there was a significant increase in the duration of stance and stride times, alteration in the amplitude of head movement with respect to space and a significant increase in the amount of knee flexion during the initial stance phase of the gait cycle. This study provides further evidence that the full body contributes to gaze stabilization during locomotion, and that different functional elements are responsive to changes in visual task constraints and are subject to adaptive alteration following exposure to visual-vestibular conflict.

Mulavara, A. P.↗

NASA NTRS2008

Small-Body Extensions for the Satellite Orbit Analysis Program (SOAP)

An extension to the SOAP software allows users to work with tri-axial ellipsoid-based representations of planetary bodies, primarily for working with small, natural satellites, asteroids, and comets. SOAP is a widely used tool for the visualization and analysis of space missions. The small body extension provides the same visualization and analysis constructs for use with small bodies. These constructs allow the user to characterize satellite path and instrument cover information for small bodies in both 3D display and numerical output formats. Tri-axial ellipsoids are geometric shapes the diameters of which are different in each of three principal x, y, and z dimensions. This construct provides a better approximation than using spheres or oblate spheroids (ellipsoids comprising two common equatorial diameters as a distinct polar diameter). However, the tri-axial ellipsoid is considerably more difficult to work with from a modeling perspective. In addition, the SOAP small-body extensions allow the user to actually employ a plate model for highly irregular surfaces. Both tri-axial ellipsoids and plate models can be assigned to coordinate frames, thus allowing for the modeling of arbitrary changes to body orientation. A variety of features have been extended to support tri-axial ellipsoids, including the computation and display of the spacecraft sub-orbital point, ground trace, instrument footprints, and swathes. Displays of 3D instrument volumes can be shown interacting with the ellipsoids. Longitude/latitude grids, contour plots, and texture maps can be displayed on the ellipsoids using a variety of projections. The distance along an arbitrary line of sight can be computed between the spacecraft and the ellipsoid, and the coordinates of that intersection can be plotted as a function of time. The small-body extension supports the same visual and analytical constructs that are supported for spheres and oblate spheroids in SOAP making the implementation of the more complex algorithms largely transparent to the user.

Carnright, Robert↗

NASA NTRS2012

Transition Within Leeward Plane of Axisymmetric Bodies at Incidence in Supersonic Flow

Boundary layer transition along the leeward symmetry plane of axisymmetric bodies at nonzero angle of attack in supersonic flow was investigated experimentally and numerically as part of joint research between the Japan Aerospace Exploration Agency (JAXA) and National Aeronautics and Space Administration (NASA). Transition over four axisymmetric bodies (namely, Sears-Haack body, semi-Sears-Haack body, straight cone and flared cone) with different axial pressure gradients was measured in two different facilities with different unit Reynolds numbers. The semi-Sears-Haack body and flared cone were designed at JAXA to broaden the range of axial pressure distributions. For a body shape with an adverse pressure gradient (i.e., flared cone), the experimentally measured transition patterns show an earlier transition location along the leeward symmetry plane in comparison with the neighboring azimuthal locations. For nearly zero pressure gradient (i.e.,straight cone), this feature is only observed at the larger unit Reynolds number. Later transition along the leeward plane was observed for the remaining two body shapes with a favorable pressure gradient. The observed transition patterns are only partially consistent with the numerical predictions based on linear stability analysis. Additional measurements are used in conjunction with the stability computations to explore the phenomenon of leeward line transition and the underlying transition mechanism in further detail.

Tokugawa, Naoko↗

NASA NTRS2015

Re-Evaluation of HSE DATA in Light of High P-T Partitioning Data: Late Chondritic Addition to Inner Solar System Bodies Not Always Required for HSE

Studies of terrestrial peridotite and martian and achondritic meteorites have led to the conclusion that addition of chondritic material to growing planets or planetesimals, after core formation, occurred on Earth, Moon, Mars, asteroid 4 Vesta, and the parent body of the angritic meteorites. One study even proposed that this was a common process in the final stages of growth. These conclusions are based al-most entirely on the 8 highly siderophile elements (HSE; Re, Au, Pt, Pd, Rh, Ru, Ir, Os), which have been used to argue for late accretion of chondritic material to the Earth after core formation was complete. This idea was originally proposed because the D(metal/silicate) values for the HSE are very high (greater than 10,000), yet their concentration in the terrestrial mantle is too high to be consistent with such high Ds. The HSE in the terrestrial mantle also are present in chondritic relative abundances and hence require similar Ds if this was the result of core-mantle equilibration. The conclusion that late chondritic additions are required for all five of these bodies is based on the chondritic relative abundances of the HSE, as well as their elevated concentrations in the samples. An easy solution is to call upon addition of chondritic material to the mantle of each body, just after core formation; however, in practice this means similar additions of chondritic materials to each body just after core formation which ranges from approximately 4-5 Ma after T(sub 0) for 4 Vesta and the angrites, to 10-25 Ma for Mars, to 35 to 60 Ma for Moon and perhaps the Earth. Since the work of there has been a realization that high PT conditions can lower the partition coefficients of many siderophile elements, indicating that high PT conditions (magma ocean stage) can potentially explain elevated siderophile element abundances. However, detailed high PT partitioning data have been lacking for many of the HSE to evaluate whether such ideas are viable for all four bodies. Re-cent partitioning studies have covered P, T, fO2, and compositional ranges that allow values to be predicted at conditions relevant to these five inner solar system bodies. Because the D(HSE) metal/silicate are lowered substantially at higher PT conditions and natural com-positions (FeNi metallic liquids and peridotites) it is natural to re-examine the role of core formation on the HSE patterns in a variety of inner solar system bodies. Here I will discuss other processes (including high PT core formation for Mars, Moon and Earth) that can produce the observed HSE patterns, and demonstrate that there are viable hypotheses other than the "one size fits all" hypothesis of late chondritic additions.

Righter, K.↗

NASA NTRS2022

The H2o Content of the Ureilite Parent Body

The fate of highly volatile elements (H, C, F, Cl and S) during planetary accretion and differentiation is debated. Recent analyses of water in non-carbonaceous chondrites (RC, OC, EC) and achondrites (angrites, eucrites) have been used to argue that inner solar system parent bodies accreted and retained their highly volatile element budgets from their primary feedstock without substantial loss during accretion, metamorphism and differentiation. An alternative model posits that differentiated inner solar system parent bodies (e.g., the angrite parent body, 4 Vesta, Earth) derived the majority of their water from a carbonaceous chondrite-like source, delivered during the final stages of accretion. In order to add new constraints to this debate, we have measured water in nominally anhydrous minerals, melt inclusions, and interstitial glass in ureilites, the largest group of primitive achondrites in the terrestrial meteorite collection. Primitive achondrites did not experience global melting and homogenization. Therefore, these meteorites capture part of the transition from chondritic to achondritic parent bodies, allowing us to constrain the fate of water during the earliest stages of differentiation. Our nano-scale secondary ion mass spectrometry (nanoSIMS) analyses allow us to assess the viability of ureilite-like material as a potential source of terrestrial water. Analyses of pigeonite in main group ureilites yield a range of 2.0 – 6.0 µg/g H2O, and analyses of high-Ca pyroxene and glass (glassy melt inclusions and interstitial glass) in the Almahata Sitta ureilitic trachyandesite yield ranges of 13 – 19 µg/g H2O and 44 – 216 µg/g H2O, respectively. Mass balance, incremental melting, and batch melting calculations yield a preferred ureilite parent body H2O content of 2 – 20 µg/g, similar to previous estimates of water in the eucrite parent body (4 Vesta), but lower than estimates of Earth’s water budget. With these data, we demonstrate that 1) the ureilite parent body is H2O-depleted relative to the Earth; 2) ureilite-like material is unlikely to be a primary source of H2O to the Earth; 3) C and H are not necessarily coupled elements during planetary accretion and thermal processing; and 4) accretion, heating, partial melting, and degassing of rocky planetesimals likely results in significant depletion of H2O.

Primitive achondrites↗

DOE OSTI2022

Transferability of data-driven, many-body models for CO 2 simulations in the vapor and liquid phases

Here, extending on the previous work by Riera et al. [J. Chem. Theory Comput. 16, 2246–2257 (2020)], we introduce a second generation family of data-driven many-body MB-nrg models for CO 2 and systematically assess how the strength and anisotropy of the CO 2 –CO 2 interactions affect the models’ ability to predict vapor, liquid, and vapor–liquid equilibrium properties. Building upon the many-body expansion formalism, we construct a series of MB-nrg models by fitting one-body and two-body reference energies calculated at the coupled cluster level of theory for large monomer and dimer training sets. Advancing from the first generation models, we employ the charge model 5 scheme to determine the atomic charges and systematically scale the two-body energies to obtain more accurate descriptions of vapor, liquid, and vapor–liquid equilibrium properties. Challenges in model construction arise due to the anisotropic nature and small magnitude of the interaction energies in CO 2 , calling for the necessity of highly accurate descriptions of the multidimensional energy landscape of liquid CO 2 . These findings emphasize the key role played by the training set quality in the development of transferable, data-driven models, which, accurately representing high-dimensional many-body effects, can enable predictive computer simulations of molecular fluids across the entire phase diagram.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Prenatal exposure to mixtures of persistent endocrine disrupting chemicals and postnatal body size in British girls

Endocrine disrupting chemical (EDC) exposure is ubiquitous. EDC exposure during critical windows of development may interfere with the body's endocrine system, affecting growth. Previous human studies have examined one EDC at a time in relation to infant growth. By studying mixtures, the human experience can be better approximated. We investigated the association of prenatal exposure to persistent EDCs (per- and polyfluoroalkyl substances (PFAS), polychlorinated biphenyls (PCBs), and organochlorine pesticides (OCPs)) as mixtures with postnatal body size among female offspring. We used a sub-sample of the Avon Longitudinal Study of Parents and Children (N = 425), based in the United Kingdom. We quantified 52 EDCs in maternal serum collected during pregnancy. We used Bayesian kernel machine regression with a random intercept to examine the association of prenatal concentrations of EDC mixtures with longitudinal postnatal body size measures for each EDC class separately (PFAS, PCBs, and OCPs) and for all three classes combined. Weight and height measures at 0, 2, 9, and 19 months were obtained by health professionals as part of routine child health surveillance. The mixture representing all three classes combined (31 chemicals) (n = 301) was inversely associated with postnatal body size. Holding all EDCs in the 31-chemical mixture at the 75th percentile compared to the 50th percentile was associated with 0.15 lower weight-for-age z-score (95% credible interval –0.26, –0.03). Weak inverse associations were also seen for height-for-age and body mass index-for-age scores. Furthermore, these results suggest that prenatal exposure to mixtures of persistent EDCs may affect postnatal body size.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

A Novel Approach for Computing Rigid Body Motion Using Linear Accelerations

Here, a novel approach is presented for computing general rigid body motion based on a few known linear accelerations. This method utilizes linear acceleration data obtained from three distinct points on the body, all within a body-fixed reference frame. The only requirement is that the three chosen points must not be collinear. A system of differential-algebraic equations is derived, combining principles of rigid body kinematics with theory of the rotation group SO(3). These equations provide a framework for numerically computing various motion parameters, including angular velocity, angular acceleration, body orientation, velocity field, acceleration field, and displacement field. By numerically solving this system of equations, we can fully characterize rigid body motion in three-dimensional space. A numerical example is provided to demonstrate the practical implementation and efficacy of the proposed technique, illustrating its potential for accurate motion computation in various applications.

42 ENGINEERING↗

DOE OSTI2023

Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development

Interaction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by first providing a historical context for the study of many-body interactions and discussing how nonadditivities emerge from Hamiltonians containing strictly pairwise-additive interactions. We then elaborate on the synergy between these interaction analysis techniques and the development of advanced force fields aimed at accurately reproducing the Born–Oppenheimer potential energy surface. In particular, we focus on ab initio–based force fields that aim to explicitly reproduce many-body terms and are fitted to high-level electronic structure results. These force fields generally incorporate many-body effects through ( a) parameterization of distributed multipoles, ( b) explicit fitting of the MBE, ( c) inclusion of many-atom features in a neural network, and ( d) coarse-graining of many-body terms into an effective two-body term. We also discuss the emerging use of the MBE to improve the accuracy and speed of ab initio molecular dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2002

Body mass, energy intake, and water consumption of rats and humans during space flight

Alteration of metabolism has been suggested as a major limiting factor to long-term space flight. In humans and primates, a negative energy balance has been reported. The metabolic response of rats to space flight has been suggested to result in a negative energy balance. We hypothesized that rats flown in space would maintain energy balance as indicated by maintenance of caloric intake and body mass gain. Further, the metabolism of the rat would be similar to that of laboratory-reared animals. We studied the results from 15 space flights lasting 4 to 19 d. There was no difference in average body weight (206 +/- 13.9 versus 206 +/- 14.8 g), body weight gain (5.8 +/- 0.48 versus 5.9 +/- 0.56 g/d), caloric intake (309 +/- 21.0 versus 309 +/- 20.1 kcal/kg of body mass per day), or water intake (200 +/- 8.6 versus 199 +/- 9.3 mL/kg of body mass per day) between flight and ground control animals. Compared with standard laboratory animals of similar body mass, no differences were noted. The observations suggested that the negative balance observed in humans and non-human primates may be due to other factors in the space-flight environment.

Non-NASA Center↗

NASA NTRS1997

Regulation of body fluid volume and electrolyte concentrations in spaceflight

Despite a number of difficulties in performing experiments during weightlessness, a great deal of information has been obtained concerning the effects of spaceflight on the regulation of body fluid and electrolytes. Many paradoxes and questions remain, however. Although body mass, extracellular fluid volume, and plasma volume are reduced during spaceflight and remain so at landing, the changes in total body water are comparatively small. Serum or plasma sodium and osmolality have generally been unchanged or reduced during the spaceflight, and fluid intake is substantially reduced, especially during the first of flight. The diuresis that was predicted to be caused by weightlessness, has only rarely been observed as an increased urine volume. What has been well established by now, is the occurrence of a relative diuresis, where fluid intake decreases more than urine volume does. Urinary excretion of electrolytes has been variable during spaceflight, but retention of fluid and electrolytes at landing has been consistently observed. The glomerular filtration rate was significantly elevated during the SLS missions, and water and electrolyte loading tests have indicated that renal function is altered during readaptation to Earth's gravity. Endocrine control of fluid volumes and electrolyte concentrations may be altered during weightlessness, but levels of hormones in body fluids do not conform to predictions based on early hypotheses. Antidiuretic hormone is not suppressed, though its level is highly variable and its secretion may be affected by space motion sickness and environmental factors. Plasma renin activity and aldosterone are generally elevated at landing, consistent with sodium retention, but inflight levels have been variable. Salt intake may be an important factor influencing the levels of these hormones. The circadian rhythm of cortisol has undoubtedly contributed to its variability, and little is known yet about the influence of spaceflight on circadian rhythms. Atrial natriuretic peptide does not seem to play an important role in the control of natriuresis during spaceflight. Inflight activity of the sympathetic nervous system, assessed by measuring catecholamines and their metabolites and precursors in body fluids, generally seems to be no greater than on Earth, but this system is usually activated at landing. Collaborative experiments on the Mir and the International Space Station should provide more of the data needed from long-term flights, and perhaps help to resolve some of the discrepancies between U.S. and Russian data. The use of alternative methods that are easier to execute during spaceflight, such as collection of saliva instead of blood and urine, should permit more thorough study of circadian rhythms and rapid hormone changes in weightlessness. More investigations of dietary intake of fluid and electrolytes must be performed to understand regulatory processes. Additional hormones that may participate in these processes, such as other natriuretic hormones, should be determined during and after spaceflight. Alterations in body fluid volume and blood electrolyte concentrations during spaceflight have important consequences for readaptation to the 1-G environment. The current assessment of fluid and electrolyte status during weightlessness and at landing and our still incomplete understanding of the processes of adaptation to weightlessness and readaptation to Earth's gravity have resulted in the development of countermeasures that are only partly successful in reducing the postflight orthostatic intolerance experienced by astronauts and cosmonauts. More complete knowledge of these processes can be expected to produce countermeasures that are even more successful, as well as expand our comprehension of the range of adaptability of human physiologic processes.

NASA Discipline Number 18-10↗

NASA NTRS1996

Prolonged bed rest decreases skeletal muscle and whole body protein synthesis

We sought to determine the extent to which the loss of lean body mass and nitrogen during inactivity was due to alterations in skeletal muscle protein metabolism. Six male subjects were studied during 7 days of diet stabilization and after 14 days of stimulated microgravity (-6 degrees bed rest). Nitrogen balance became more negative (P < 0.03) during the 2nd wk of bed rest. Leg and whole body lean mass decreased after bed rest (P < 0.05). Serum cortisol, insulin, insulin-like growth factor I, and testosterone values did not change. Arteriovenous model calculations based on the infusion of L-[ring-13C6]-phenylalanine in five subjects revealed a 50% decrease in muscle protein synthesis (PS; P < 0.03). Fractional PS by tracer incorporation into muscle protein also decreased by 46% (P < 0.05). The decrease in PS was related to a corresponding decrease in the sum of intracellular amino acid appearance from protein breakdown and inward transport. Whole body protein synthesis determined by [15N]alanine ingestion on six subjects also revealed a 14% decrease (P < 0.01). Neither model-derived nor whole body values for protein breakdown change significantly. These results indicate that the loss of body protein with inactivity is predominantly due to a decrease in muscle PS and that this decrease is reflected in both whole body and skeletal muscle measures.

Non-NASA Center↗

DOE OSTI2025

Initial Conditions of Planet Formation: Time Constraints from Small Bodies and the Lifetime of Reservoirs in the Solar Protoplanetary Disk

This review explores the timescales of the initial phase of planet formation, from nebular dust (CAIs and chondrules) to planetesimal accretion and differentiation, using evidence from meteorite research. Aluminium-Mg systematics of CAIs indicate either an extended period of CAI formation (∼0.3 Ma) or an initial 26 Al heterogeneity, with evidence supporting a homogeneous 26 Al abundance in the protoplanetary disk. Thermal and aqueous alteration on the parent body can disturb the U-Pb and Al-Mg chronometers in chondrules. Focusing on relatively robust isochron data from plagioclase of pristine (types ≤3.05) chondrites indicates a shift in chondrule formation locations, moving from the inner to the outer disk over time. Ages of basaltic achondrites show that silicate differentiation on small bodies was well underway within the first few million years (Ma) of our solar system. Their age record, however, reveals inconsistencies between different chronometers, partly caused by (i) secondary disturbances due to thermal metamorphism, aqueous alteration, or impacts, (ii) the presence of xenolithic minerals, and (iii) potentially variable initial 26 Al abundances due to disturbances at the mineral scale. Nucleosynthetic isotope data indicate that parent bodies of iron and stony meteorites formed in two distinct regions within the protoplanetary disk: the inner, non-carbonaceous (NC) and the outer, carbonaceous (CC) region. Based on Hf-W chronometry it has been demonstrated that NC and CC parent bodies of magmatic iron meteorites segregated their cores within ∼1–3 Ma after CAI formation, implying that parent body accretion occurred within <1 Ma in both reservoirs. Combining accretion ages with nucleosynthetic data further reveals that, at first order, NC and CC reservoirs in the solar protoplanetary disk were established within 1 Ma and existed over several Ma with limited exchange between them. In the CR chondrite accretion region of the disk, planetary bodies formed over at least 3 Ma, while in most other regions, formation spanned at least 1 Ma, with minimal changes in nucleosynthetic isotope compositions. Aerodynamical size sorting of dust likely introduced or amplified some of these variations.

26Al distribution↗

DOE OSTI2021

Chemical characteristics of iron meteorite parent bodies

The projected relative abundances of the highly siderophile elements (HSE; Re, Os, Ir, Ru, Pt, and Pd) for bulk parent bodies of 10 magmatic iron meteorite groups/grouplet (IC, IIAB, IIC, IID, IIF, IIIAB, IIIF, IVA, IVB, and South Byron Trio) are broadly similar and show no resolvable differences between noncarbonaceous (NC) and carbonaceous (CC) genetic heritage. The processes driving genetic isotopic heterogeneity in the early Solar System, therefore, evidently did not leave discernable chemical fingerprints with respect to HSE relative abundances on the bulk planetesimal scale. By contrast, the absolute abundances of HSE projected for parent body cores, which reflect core size, are more variable and, on average, higher in CC bodies compared to NC bodies. Overall, bulk core chemical compositions, as well as core size, are linked to the distribution of Fe within a parent body, which is controlled by its oxidation state. The CC parent bodies are constrained to have formed under heterogeneous oxidizing conditions which were, on average, more oxidizing than those of the NC environment.

Hilton, Connor D.↗

DOE OSTI2023

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

We incorporate geometry-dependent distributed multipole and polarizability surfaces into an induction model that is used to describe the 3- and 4-body terms of the interaction between water molecules. The expansion is carried out up to hexadecapole with the multipoles distributed on the atom sites. Dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole distributed polarizabilities are used to represent the response of the multipoles to an electric field. We compare the model against two large databases consisting of 43,844 3-body terms and 3,603 4-body terms obtained from high level ab initio calculations previously used to fit the MB-pol and q-AQUA interaction potentials. The classical induction model with no adjustable parameters reproduces the ab-initio 3- and 4-body terms contained in these teo Databases with a Root-Mean-Square-Error (RMSE) of 0.104/0.058 and a Mean-Absolute-Error (MAE) of 0.054/0.026 kcal/mol, respectively, results that are on a par with those obtained 1 by fitting the same data using tens of thousands of Permutationally Invariant Polynomials (PIPs). This demonstrates the accuracy of this physically motivated model in describing the 3- and 4-body terms in the interactions between water molecules with no adjustable parameters. The triple-dipole-dispersion energy was included in the 3-body energy and was found to be small but not quite negligible. The model represents a practical, efficient and transferable approach for obtaining accurate non-additive interactions for multi-component systems without the need of performing tens of thousands of high level electronic structure calculations and fitting them with tens of thousands of PIPs.

molecular analysis water, aqueous↗

DOE OSTI2024

Implicating the red body of Nannochloropsis in forming the recalcitrant cell wall polymer algaenan

Stramenopile algae contribute significantly to global primary productivity, and one class, Eustigmatophyceae, is increasingly studied for applications in high-value lipid production. Yet much about their basic biology remains unknown, including the nature of an enigmatic, pigmented globule found in vegetative cells. Here, we present an in-depth examination of this “red body,” focusing on Nannochloropsis oceanica. During the cell cycle, the red body forms adjacent to the plastid, but unexpectedly it is secreted and released with the autosporangial wall following cell division. Shed red bodies contain antioxidant ketocarotenoids, and overexpression of a beta-carotene ketolase results in enlarged red bodies. Infrared spectroscopy indicates long-chain, aliphatic lipids in shed red bodies and cell walls, and UHPLC-HRMS detects a C32 alkyl diol, a potential precursor of algaenan, a recalcitrant cell wall polymer. We propose that the red body transports algaenan precursors from plastid to apoplast to be incorporated into daughter cell walls.

59 BASIC BIOLOGICAL SCIENCES↗