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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2026

Performance Characterization of InCharge™ ICE-66 V2X Bidirectional DC Fast Charger

Vehicle-to-grid (V2G) technology extends the role of Plug-in Hybrid Vehicle’s (PHEV) and Battery Electric Vehicle’s (BEV) batteries beyond transportation by enabling bidirectional power transfer between the vehicle's onboard energy storage and the utility grid. Modern battery-powered vehicles are equipped with high-capacity battery packs that remain stationary and underutilized for the majority of their operational life. A vehicle used for daily commuting may be parked and connected to charging infrastructure for 18–20 hours per day, representing a significant untapped energy resource. When considered at scale, the aggregated storage capacity of a modest fleet of 10–15 vehicles within a single parking facility can reach the MWh range, sufficient to partially offset peak demand for a mid-size commercial building or contribute meaningful ancillary services to the local grid. The ability to charge during off-peak periods when electricity prices are low and discharge during peak demand when prices are high positions EV batteries as distributed energy arbitrage assets, with the potential to offset vehicle ownership and charging costs. Beyond energy arbitrage, V2G-capable assets can provide ancillary grid services through active and reactive power injections. Active power supports grid frequency regulation, while reactive power supports local voltage regulation. Together, these capabilities establish V2G as a technically promising and economically relevant pathway toward greater integration of battery-powered vehicles into the broader energy system.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1999

Cloud Thickness from Diffusion of Lidar Pulses in Clouds

Measurements of the distribution of reflected light from a laser beam incident on an aqueous suspension of particles or "cloud" with known thickness and particle size distribution are reported. The distribution is referred to as the "cloud radiative Green's function", G. In the diffusion domain, G is sensitive to cloud thickness, allowing that important quantity to be retrieved. The goal of the laboratory simulation is to provide preliminary estimates of sensitivity of G to cloud thickness,for use in the optimal design of an offbeam Lidar instrument for remote sensing of cloud thickness (THOR, Thickness from Offbeam Returns). These clouds of polystyrene microspheres suspended in water are analogous to real clouds of water droplets suspended in air. The microsphere size distribution is roughly lognormal, from 0.5 microns to 25 microns, similar to real clouds. Density of suspended spheres is adjusted so mean-free-path of visible photons is about 10 cm, approximately 1000 times smaller than in real clouds. The light source is a ND:YAG laser at 530 nm. Detectors are flux and photon-counting Photomultiplier Tube (PMTS), with a glass probe for precise positioning. A Labview 5 VI controls positioning, and data acquisition, via an NI Motion Control board connected to a stepper motor driving an Edmund linear slider, and a 16-channel 16-bit NI-DAQ board. The stepper motor is accurate to 10 microns, and step size is selectable from the VI software. Far from the incident beam, the rate of exponential increase as the direction of the incident beam is approached scales as expected from diffusion theory, linearly with the cloud thickness, and inversely as the square root of the reduced optical thickness, and is independent of particle size. Near the beam the signal begins to increase faster than exponential, due to single and low-order scattering near the backward direction, and here the distribution depends on particle size. Results are being used to verify 3D Monte Carlo radiative transfer simulations, used to estimate signal-to-noise ratios for remotely sensed off beam returns, for both homogeneous and inhomogeneous clouds. Signal-to-noise estimates show that unfiltered observations are straight forward at night, while narrow band pass filters are being studied for day.

Cahalan, Robert F.↗

NASA NTRS2010

Prospects for UT1 Measurements from VLBI Intensive Sessions

Very Long Baseline Interferometry (VLBI) Intensives are one-hour single baseline sessions to provide Universal Time (UT1) in near real-time up to a delay of three days if a site is not e-transferring the observational data. Due to the importance of UT1 estimates for the prediction of Earth orientation parameters, as well as any kind of navigation on Earth or in space, there is not only the need to improve the timeliness of the results but also their accuracy. We identify the asymmetry of the tropospheric delays as the major error source, and we provide two strategies to improve the results, in particular of those Intensives which include the station Tsukuba in Japan with its large tropospheric variation. We find an improvement when (1) using ray-traced delays from a numerical weather model, and (2) when estimating tropospheric gradients within the analysis of Intensive sessions. The improvement is shown in terms of reduction of rms of length-of-day estimates w.r.t. those derived from Global Positioning System observations

Boehm, Johannes↗

DOE OSTI2021

Using molten salts to probe outer-coordination sphere effects on lanthanide( III )/( II ) electron-transfer reactions

Controlling structure and reactivity by manipulating the outer-coordination sphere around a given reagent represents a longstanding challenge in chemistry. Despite advances toward solving this problem, it remains difficult to experimentally interrogate and characterize outer-coordination sphere impact. Here, this work describes an alternative approach that quantifies outer-coordination sphere effects. It shows how molten salt metal chlorides (MCl n ; M = K, Na, n = 1; M = Ca, n = 2) provided excellent platforms for experimentally characterizing the influence of the outer-coordination sphere cations (M n+ ) on redox reactions accessible to lanthanide ions; Ln 3+ + e 1– → Ln 2+ (Ln = Eu, Yb, Sm; e 1– = electron). As a representative example, X-ray absorption spectroscopy and cyclic voltammetry results showed that Eu 2+ instantaneously formed when Eu 3+ dissolved in molten chloride salts that had strongly polarizing cations (like Ca 2+ from CaCl 2 ) via the Eu 3+ + Cl 1– → Eu 2+ + ½Cl 2 reaction. Conversely, molten salts with less polarizing outer-sphere M 1+ cations (e.g., K 1+ in KCl) stabilized Ln 3+ . For instance, the Eu 3+ /Eu 2+ reduction potential was >0.5 V more positive in CaCl 2 than in KCl. In accordance with first-principle molecular dynamics (FPMD) simulations, we postulated that hard M n+ cations (high polarization power) inductively removed electron density from Ln n+ across Ln–Cl···M n+ networks and stabilized electron-rich and low oxidation state Ln 2+ ions. Conversely, less polarizing M n+ cations (like K 1+ ) left electron density on Lnn+ and stabilized electron-deficient and high-oxidation state Ln 3+ ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2002

Evidence for Orbital Decay of RX J1914.4+2456: Gravitational Radiation and the Nature of the X-Ray Emission

RX J1914.4+2456 is a candidate double-degenerate binary (AM CVn) with a putative 569 s orbital period. If this identification is correct, then it has one of the shortest binary orbital periods known, and gravitational radiation should drive the orbital evolution and mass transfer if the binary is semi-detached. Here we report the results of a coherent timing study of the archival ROSAT data for RX J1914.4+2456. We performed a phase coherent timing analysis using all five ROSAT observations spanning a four-year period. We demonstrate that all the data can be phase connected, and we show that the 1.756 mHz orbital frequency is increasing at a rate of 1.5 +/- 0.4 x 10(exp -17) Hz/s consistent with the expected loss of angular momentum from the binary system via gravitational radiation. In addition to providing evidence for the emission of gravitational waves, our measurement of the orbital v(dot) constrains models for the X-ray emission and the nature of the secondary. If stable mass accretion drives the X-ray flux, then a positive v(dot) is inconsistent with a degenerate donor. A helium burning dwarf is compatible if indeed such systems can have periods as short as that of RX J1914.4+2456, an open theoretical question. Our measurement of a positive v(dot) is consistent with the unipolar induction model of Wu et al. which does not require accretion to drive the X-ray flux. We discuss how future timing measurements of RX J1914.4+2456 (and systems like it) with for example, Chandra and XMM-Newton, can provide a unique probe of the interaction between mass loss and gravitational radiation. We also discuss the importance of such measurements in the context of gravitational wave detection from space, such as is expected in the future with the LISA mission.

Strohmayer, Tod E.↗

DOE OSTI2023

Excited-State Dynamics of All the Mono-cis and the Major Di-cis Isomers of β-Apo-8′-Carotenal as Revealed by Femtosecond Time-Resolved Transient Absorption Spectroscopy

Cis isomers of carotenoids play important roles in light harvesting and photoprotection in photosynthetic bacteria, such as the reaction center in purple bacteria and the photosynthetic apparatus in cyanobacteria. Carotenoids containing carbonyl groups are involved in efficient energy transfer to chlorophyll in light-harvesting complexes, and their intramolecular charge–transfer (ICT) excited states are known to be important for this process. Previous studies, using ultrafast laser spectroscopy, have focused on the central-cis isomer of carbonyl-containing carotenoids, revealing that the ICT excited state is stabilized in polar environments. However, the relationship between the cis isomer structure and the ICT excited state has remained unresolved. In this study, we performed steady-state absorption and femtosecond time-resolved absorption spectroscopy on nine geometric isomers (7-cis, 9-cis, 13-cis, 15-cis, 13′-cis, 9,13′-cis, 9,13-cis, 13,13′-cis, and all-trans) of β-apo-8′-carotenal, whose structures are well-defined, and discovered correlations between the decay rate constant of the S1 excited state and the S0−S1 energy gap, as well as between the position of the cis-bend and the degree of stabilization of the ICT excited state. Our results demonstrate that the ICT excited state is stabilized in polar environments in cis isomers of carbonyl-containing carotenoids and suggest that the position of the cis-bend plays an important role in the stabilization of the excited state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Mars Environmental Chamber for Dynamic Dust Deposition and Statics Analysis

Recent observations of the 2001 dust storms encircling Mars confirm predictions of environmental challenges for exploration. Martian dust has been found to completely mantle the Martian surface over thousands of square kilometers and the opacity of airborne dust has been shown to be capable of modifying atmospheric temperature, radiative transfer and albedo. Planetary dust cycling dynamics are suggested to be a key factor in the evolution of the Martian surface. Long-term robotic and manned exploration of Mars will be confronted by dust deposition in periods of atmospheric calm and violent wind storms. Aeolian dust deposition recorded during the Mars Pathfinder mission was estimated to fall at rates of 20-45 microns per Earth year. Although many tools of exploration will be challenged by coating, adhesion, abrasion and possible chemical reaction of deposited, wind blown and actively disturbed Martian dust, solar cells are thought to be of primary concern. Recent modeling work of power output by gallium arsenide/germanium solar cells was validated by the Pathfinder Lander data and showed power output decreases of 0.1 to 0.5% per Martian day. A major determinant for the optimal positioning angle of solar panels employed in future missions is the angle of repose of the settling dust particles that is dependent on a variety of physical and chemical properties of the particles, the panel surface, and the environmental conditions on the Mars surface. While the effects of many of these factors are well understood qualitatively, quantitative analyses, especially under physical and chemical conditions prevailing on the Mars surface are lacking.

L.E. Moeller↗

DOE OSTI2021

Origin of the isotopic composition of natural perchlorate: Experimental results for the impact of reaction pathway and initial ClO x reactant

Natural perchlorate (ClO 4 - ) exists in many places on Earth, in lunar regolith, meteorites, and on the surface of Mars. Terrestrial natural ClO 4 - has widely variable Cl and O stable isotopic compositions (δ 37 Cl, δ 18 O, Δ 17 O). The δ 18 O and Δ 17 O values of ClO 4 - from the most hyper-arid locations co-vary. ClO 4 - from less arid areas has relatively little 17 O excess and poor Δ 17 O-δ 18 O correlation. ClO 4 - from the Atacama Desert has unusually low δ 37 Cl (<-10‰) and exhibits a positive correlation between δ 37 Cl and δ 18 O, while the δ 37 Cl of ClO 4 - from all other locations varies between -5 and +7‰ with no δ 37 Cl-δ 18 O covariation. To evaluate the impact of different precursors (ClO x ) and reaction pathways on the isotopic composition of ClO 4 - , we measured the isotopic composition of ClO 4 - produced in the laboratory by UV or O 3 mediated aqueous oxidation of Cl-, OCl-, ClO2-, and ClO2° as well as O 3 mediated oxidation of dry NaCl. ClO x oxidation in aqueous or dry systems enriched in O 3 produced ClO 4 - with Δ 17 O values that generally increased with the number of O atoms required and included evidence that the site-specific 17 O anomaly in O 3 was preferentially transferred to ClO 4 - . Based on the inferred number of O atoms sourced from O 3 , and known Cl and O reaction pathways, it appears that ClO 2 ° and ClO 3 * were required intermediates in the production of ClO 4 - in the O 3 experiments. ClO x aqueous oxidation by UV irradiation produced ClO 4 - with a large range of δ 18 O values and little or no 17 O anomaly. ClO 3 - was produced to a much greater extent than ClO 4 - in all experiments except dry oxidation of NaCl by O 3 . The isotopic composition of ClO 3 - was distinct from that of ClO 4 - produced from the same initial reactants. Combined results of O 3 and UV mediated reactions largely bracketed the range of natural ClO 4 - δ 18 O and Δ 17 O values as well as δ 37 Cl values of non-Atacama natural samples, but no conditions produced the low δ 37 Cl values of Atacama ClO 4 - . Finally, our results indicate that variation in production mechanisms, possibly combined with isotopically variable precursors, could be responsible for much of the observed isotopic variation in natural ClO 4 - and ClO 3 - .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Radionuclide Waste Disposal: Development of Multi-scale Experimental and Modeling Capabilities (Final Report)

The DOE EPSCoR Implementation project “Radioactive waste management: Development of multi-scale experimental and modeling capabilities” helped to develop a team of scientists and engineers from Clemson University, South Carolina State University, and the University of South Carolina to address the disposition of nuclear wastes and study the transport of radioisotopes from a waste repository in the near and far field. The project involved 20 faculty from the three institutions as well as 13 postdoctoral fellows, 32 graduate students, and 32 undergraduate students and was active from 2014-2019. Additionally, we forged new collaborations with nine researchers from DOE laboratories SRNL, LLNL, and ANL as well as the University of Manchester and the China Academy of Engineering Physics. The overarching goal of the project was to understand the conditions under which important classes of co-reactants, ranging from counter ions in crystal lattices to dissolved oxygen in pores, control the chemistry and transport characteristics of radionuclides in engineered waste forms and natural soils. Our approach was to characterize the time and length scales over which non-equilibrium states are maintained by rate-limiting, or rate-enhancing, reactions between radionuclides and co-reactants due to interactions between physical mass-transfer processes (i.e., advection, diffusion) and (biogeo) chemical reactions. We have focused our project on three specific classes of reactions relevant to radionuclide transport at DOE legacy sites: ion exchange/substitution, ligand complexation, and redox-mediated reactions. Understanding radionuclide migration requires detailed knowledge of how changes to a system – whether engineered or natural – drive the behavior of co-reactants, which in turn provide the geochemical context controlling radionuclide transport. Student engagement and training were a primary focus of the project in order to create a pipeline of researchers who could work in the area of nuclear waste disposition to support the state and the nation. Over the duration of the project we worked with 32 undergraduate, graduated 18 M.S. students and 14 Ph.D. students, and advised 13 postdoctoral fellows. The Ph.D students and postdocs have primarily taken positions at DOE laboratories, academia, and industry. Through our collaborative team, numerous follow on projects have been started with over $5M in sponsored research. Additionally, thus far the team has published 53 peer reviewed papers and given over 75 technical presentations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1993

Interactive method for planning constrained, fuel-optimal orbital proximity operations

An interactive graphical method for planning fuel-efficient rendezvous trajectories in the multi-spacecraft environment of the space station is presented. The method allows the operator to compose a multi-burn transfer trajectory between arbitrary initial chaser and target trajectories. The available task time of the mission is limited and the maneuver is subject to various operational constraints, such as departure, arrival, plume impingement and spatial constraints. The maneuvers are described in terms of the relataive motion experienced in a Space-Station centered coordinate system. The optimization method is based on the primer vector and its extension to non-optimal trajectories. The visual feedback of trajectory shapes, operational constraints, and optimization functions, provided by user-transparaent and continuously active background computations, allows the operator to make fast, iterative design changes which rapidly converge to fuel-efficient solutions. The optimization functions are presented. A variety of simple design examples has been presented to demonstrate the usefulness of the method. In many cases the addition of a properly positioned intermediate waypoint resulted in fuel savings of up to 30%. Furthermore, due to the counter-intuitive character of the optimization functions, most fuel-optimal solutions could not have been found without the aid of the optimization tools. Operating the system was found to be very easy, and did not require any previous in-depth knowledge of orbital dynamics or trajectory. The planning tool is an example of operator assisted optimization of nonlinear cost-functions.

Abramovitz, Adrian↗

NASA NTRS1999

Tracker: Image-Processing and Object-Tracking System Developed

Tracker is an object-tracking and image-processing program designed and developed at the NASA Lewis Research Center to help with the analysis of images generated by microgravity combustion and fluid physics experiments. Experiments are often recorded on film or videotape for analysis later. Tracker automates the process of examining each frame of the recorded experiment, performing image-processing operations to bring out the desired detail, and recording the positions of the objects of interest. It can load sequences of images from disk files or acquire images (via a frame grabber) from film transports, videotape, laser disks, or a live camera. Tracker controls the image source to automatically advance to the next frame. It can employ a large array of image-processing operations to enhance the detail of the acquired images and can analyze an arbitrarily large number of objects simultaneously. Several different tracking algorithms are available, including conventional threshold and correlation-based techniques, and more esoteric procedures such as "snake" tracking and automated recognition of character data in the image. The Tracker software was written to be operated by researchers, thus every attempt was made to make the software as user friendly and self-explanatory as possible. Tracker is used by most of the microgravity combustion and fluid physics experiments performed by Lewis, and by visiting researchers. This includes experiments performed on the space shuttles, Mir, sounding rockets, zero-g research airplanes, drop towers, and ground-based laboratories. This software automates the analysis of the flame or liquid s physical parameters such as position, velocity, acceleration, size, shape, intensity characteristics, color, and centroid, as well as a number of other measurements. It can perform these operations on multiple objects simultaneously. Another key feature of Tracker is that it performs optical character recognition (OCR). This feature is useful in extracting numerical instrumentation data that are embedded in images. All the results are saved in files for further data reduction and graphing. There are currently three Tracking Systems (workstations) operating near the laboratories and offices of Lewis Microgravity Science Division researchers. These systems are used independently by students, scientists, and university-based principal investigators. The researchers bring their tapes or films to the workstation and perform the tracking analysis. The resultant data files generated by the tracking process can then be analyzed on the spot, although most of the time researchers prefer to transfer them via the network to their offices for further analysis or plotting. In addition, many researchers have installed Tracker on computers in their office for desktop analysis of digital image sequences, which can be digitized by the Tracking System or some other means. Tracker has not only provided a capability to efficiently and automatically analyze large volumes of data, saving many hours of tedious work, but has also provided new capabilities to extract valuable information and phenomena that was heretofore undetected and unexploited.

Klimek, Robert B.↗

DOE OSTI2023

Anodic Dissolution Rates Accelerate with Decreasing MoS 2 Nanoflake Thickness

Electrochemical gating of 2D transition metal dichalcogenide (TMD) electrodes is an emerging frontier in the field of semiconductor electrochemistry. In this approach, an applied bias modifies the charge carrier concentration of the 2D TMD, causing band edge shifts and drastic changes in charge transfer rates. However, leveraging this effect for (photo)electrocatalysis is practically limited by the stability of the TMD material under gating conditions. Gerischer showed anodic dissolution of bulk TMD electrodes can occur in the dark and hypothesized that the reaction proceeds via an electron tunneling mechanism from surface states to the TMD conduction band [H. Gerischer, D. Ross, and M. Lubke, Z. Physickalische Chem., 139, 1 (1984)]. Here we investigate this possibility in single MoS 2 nanoflakes using in situ optical microscopy and explore whether Gerischer’s electron tunneling mechanism can explain anodic dissolution rates of thin 2D semiconductors. Here, spatially resolved measurements show anodic dissolution initiates at perimeter edge sites and accelerates exponentially with decreasing layer thickness, consistent with Gerischer’s tunneling mechanism. Interestingly, single layer MoS 2 is impervious to anodic dissolution at applied potentials >200 mV more positive than those required to drive dissolution in bulk and multilayer-thick nanoflakes.

2D semiconductor↗

NASA NTRSDate not supplied

Solar Sail Torque Model Characterization for the Near Earth Asteroid Scout Mission

Near Earth Asteroid Scout (NEA Scout) was a mission to test solar sail propulsion for orbital transfer from cislunar space to flyby and image an asteroid. Had it succeeded, one of the mission goals was to characterize the solar torque on the sail to ensure successful attitude control for the orbit transfer and imaging the asteroid. The simulation used to develop the flight attitude control software uses the generalized model for solar sails, a tensor equation of the forces and torques on sails of arbitrary shape. Rios-Reyes and Scheeres developed a general process to update the torque tensor coefficients using estimates of sail torque over a range of directions to the sun. Their process was adapted and implemented for the specific case of NEA Scout using spacecraft telemetry collected during sail characterization maneuvers in combination with simulation models and parameters. The NEA Scout maneuvers were limited to the operating range of the mission and constraints of the control hardware and allowed safe testing of each attitude before proceeding to the next. The NEA Scout reaction wheel speeds are used to measure accumulated momentum, while the Active Mass Translator (AMT) position is used to subtract out the torque from the center of mass crossed with the sail force and isolate the torque from only the sail shape. The process was tested by running attitude control simulations of the characterization maneuvers, generating simulated telemetry, estimating the solar torques, then using a least squares estimating the solar torque coefficients using least-squares and then performing a least-squares fit to the solar torque tensor coefficients. These estimated coefficients were tested by evaluating the solar torques under the same conditions as the simulated telemetry and comparing to the true simulated torques. Solar force model updates can be performed separately by observing the effect of the sail on the trajectory, and the torque model can be refined using those solar force updates. This process met the needs of the NEA Scout mission and can be adapted to characterize the solar torque for other missions with different sails.

solar sail↗

NASA NTRSDate not supplied

Solar Sail Torque Model Characterization for the Near Earth Asteroid Scout Mission

Near Earth Asteroid Scout (NEA Scout) was a mission to test solar sail propulsion for orbital transfer from cislunar space to flyby and image an asteroid. One of the goals of the mission was to characterize the solar torque on the sail to ensure successful attitude control for the orbit transfer and imaging the asteroid. The simulation used to develop the flight attitude control software uses the generalized model for solar sails, a tensor equation of the forces and torques on sails of arbitrary shape. Rios-Reyes and Scheeres developed a general process to update the torque tensor coefficients using estimates of sail torque over a range of directions to the sun. Their process was adapted and implemented for the specific case of NEA Scout using spacecraft telemetry collected during sail characterization maneuvers in combination with simulation models and parameters. The NEA Scout maneuvers were limited to the operating range of the mission and constraints of the control hardware and allowed safe testing of each attitude before proceeding to the next. The NEA Scout reaction wheel speeds are used to measure accumulated momentum, while the Active Mass Translator (AMT) position is used to subtract out the torque from the center of mass crossed with the sail force and isolate the torque from only the sail shape. The process was tested by running attitude control simulations of the characterization maneuvers, generating simulated telemetry, estimating the solar torques, then using a least squares estimating the solar torque coefficients using least-squares and then performing a least-squares fit to the solar torque tensor coefficients. These estimated coefficients were tested by evaluating the solar torques under the same conditions as the simulated telemetry and comparing to the true simulated torques. Solar force model updates can be performed separately by observing the effect of the sail on the trajectory, and the torque model can be refined using those solar force updates. This process met the needs of the NEA Scout mission and can be adapted to characterize the solar torque for other missions with different sails.

solar sail↗

DOE OSTI2020

Reaction Energetics and 13 C Fractionation of Alanine Transamination in the Aqueous and Gas Phases

The alanine transaminase enzyme catalyzes the transfer of an amino group from alanine to α-ketoglutarate to produce pyruvate and glutamate. Isotope fractionation factors (IFFs) for the reaction +H 3 NCH(CH 3 )COO – + – OOCCH 2 CH 2 C(O)COO – ↔ CH 3 C(O)COO – + + H 3 NCH(CH 2 CH 2 COO – )COO – (zwitterionic neutral alanine + doubly deprotonated α-ketoglutarate ↔ pyruvate + zwitterionic glutamate anion) were calculated from the partition functions of explicitly and implicitly solvated molecules at 298 K. Calculations were done for alanine (noncharge separated, zwitterion, deprotonated), pyruvic acid (neutral, deprotonated), glutamic acid (noncharge separated, zwitterion, deprotonated, doubly deprotonated), and α-ketoglutaric acid (neutral, deprotonated, doubly deprotonated). The computational results, calculated from gas phase- and aqueous-optimized clusters with explicit H 2 O molecules at the MP2/aug-cc-pVDZ and MP2/aug-cc-pVDZ/COSMO levels, respectively, predict that substitution of 13 C at the C2 position of alanine and pyruvic acid and their various forms leads to the C2 position of pyruvic acid/pyruvate being enriched in 13 C/ 12 C ratio by 9‰. Simpler approaches that estimate the IFFs based solely on changes in the zero-point energies (ZPEs) are consistent with the higher-level model. ZPE-based IFFs calculated for simple analogues formaldehyde and methylamine (analogous to the C2 positions of pyruvate and alanine, respectively) predict a 13 C enrichment in formaldehyde of 7–8‰ at the MP2/aug-cc-pVDZ and aug-cc-pVTZ levels. A simple predictive model using canonical functional group frequencies and reduced masses for 13 C exchange between R 2 C=O and R 2 CH–NH 2 predicted enrichment in R 2 C=O that is too large by a factor of two but is qualitatively accurate compared with the more sophisticated models. Our models are all in agreement with the expectation that pyruvate and formaldehyde will be preferentially enriched in 13 C because of the strength of their >C=O bond relative to that of ≡C–NH 2 in alanine and methylamine. 13 C/ 12 C substitution is also modeled at the methyl and carboxylic acid sites of alanine and pyruvic acid, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

Acute Effects of Simulated Space Radiation and Micro-Gravity on Cancellous Bone Loss in Mice Tibiae

Space radiation and micro-gravity are the two major obstacles impeding human exploration of Mars and beyond. Long-duration space flights expose astronauts to high doses of high linear energy transfer (LET) radiation as well as prolonged periods of skeletal disuse due to weightlessness. One important consequence of both radiation exposure and micro-gravity is acute bone loss. However, biological responses to different radiation types and combined radiation and micro-gravity environments remain unknown. Thus, the purpose of this study is to compare the acute effects of different radiation species and simulated weightlessness on bone degeneration for the purpose of developing accurate risk assessments of prolonged space flight. Mouse models were used to simulate space flight-relevant doses of different radiation types as well as weightlessness via hind-limb unloading. Three groups of mice (n 9) were irradiated with 1 Gy (Gray) H+, 1 Gy 56Fe, and 1 Gy combined H+ and 56Fe (dual ion) respectively and compared to sham irradiated (n 9) and 2 Gy 56Fe irradiated positive controls (n 6). Two groups of mice (n 9) were hind-limb unloaded for three days and then either sham irradiated or dual ion irradiated respectively, followed by subsequent hind-limb unloading for 11 days. Cancellous tissue from tibiae metaphyses were harvested 11 days post-irradiation for ex vivo micro-computed tomography analysis. Microarchitecture parameters including bone volume to total volume ratio (BVTV), trabecular thickness (Tb.Th), trabecular number (Tb.N), trabecular spacing (Tb.S), and connectivity density (Conn.D) will be quantified using a novel automated segmentation procedure developed in our lab. The anticipated results will be instrumental in developing counter-measures against micro-gravity and radiation-induced bone loss. Moreover, possible synergistic effects may provide insight into underlying mechanisms mediating biological response.

Micro-Gravity↗

DOE OSTI2022

An Open-Source Framework for the Computational Analysis and Design of Autothermal Chemical Processes

The main project object was to develop software tools for simulating non-equilibrium autothermal processes, improving the prospects for identifying and designing such systems. The project demonstrates the use of these tools to simulate autothermal pyrolysis, a process recently developed at the pilot-plant scale at Iowa State University. In such process, instead of externally heating a reactor to pro-vide the enthalpy of pyrolysis, sufficient oxygen in the form of air is introduced into the reactor to support partial oxidation of reactants and products with the exothermic energy released supporting endothermic pyrolysis reactions. A fluidized bed is used to assure good mixing of biomass and oxidant and provide an isothermal reaction environment. The amount of oxygen required depends upon the kind of biomass being pyrolyzed and parasitic heat losses from the reactor. For example, for woody biomass pyrolyzed under conditions that simulate adiabatic operation, equivalence ratios can be as low as 0.06, compared to 0.20 or higher for autothermal gasifiers. By removing the heat transfer bottleneck of conventional pyrolysis, operation in autothermal mode allowed a significant increase in reactor throughput process, approaching five times the throughput of the conventionally operated pyrolyzer. Different simulation strategies were considered and developed: a zero-dimensional chemistry model was used to verify the applicability of kinetic schemes to predict biomass fast pyrolysis in autothermal conditions. Conventional chemical reactor models such as the plug flow reactor and the partially stirred reactor were used to investigate the role of mixing in the fluidized bed pyrolyzer and to establish the impact of mixing time on the gas-phase reactions. A comprehensive multiphase computational fluid dynamics (mCFD) framework, including polydisperse granular phase modeling and detailed chemical kinetics was formulated and used to model the experimental setup for autothermal biomass fast pyrolysis at ISU. Multiphase CFD was also used to investigate the role of biomass feed positioning on the mixing of biomass in the pyrolizer. Finally, a reduced order model (ROM), suitable to be implemented in process simulators was obtained. Both the mCFD and the ROM were validated against experiments.

09 BIOMASS FUELS↗

DOE OSTI2025

Decoupling electrode kinetics to elucidate reaction mechanisms in alkaline water electrolysis

Alkaline water electrolysis (AWE) presents key advantages, including reduced material costs, enhanced operational stability, and compatibility with non-precious metal catalysts, positioning it as a scalable route for hydrogen production. In this study, we introduce a minimally invasive single-cell configuration incorporating a reference electrode via diaphragm extension to form an internal ion channel. This setup, combined with an interfaced potentiostat and auxiliary electrometer, enables real-time, independent monitoring of anode and cathode behavior, offering high-resolution electrochemical diagnostics. While it is well established that the hydrogen evolution reaction (HER) exhibits sluggish kinetics in alkaline media, our study reveals that this limitation persists even in practical AWE systems where nickel-based substrates are used as electrodes. This observation is supported by both experimental data and voltage breakdown modeling. Arrhenius-type analysis reveals that localized electric fields induced by catalysts shift the reaction kinetics from classical Butler–Volmer behavior toward a Marcus-like regime, where interfacial molecular dynamics and bimolecular charge transfer dominate. We propose a semi-empirical model and a surficial reaction mechanism to describe these dynamics. This work underscores the critical need for cathode innovation and provides a rational framework for designing advanced catalysts and electrode architectures to optimize AWE performance.

08 HYDROGEN↗