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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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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Involute Working Group – Development and Validation of the Finite Element Models of the Cheverton-Kelley Experiments

In an involute-plate reactor, the fuel plates and side-plates are subjected to a non-uniform distribution of loads. Temperature variation derives from a variation in power distribution throughout the core. Due to small imperfections in the channel thickness, the coolant flowing in between the plates produces pressure differentials with a non-uniform distribution on the plate surface. The main goal of the analysis presented in this technical report is to investigate the ability of the commercial software STAR-CCM+ to model deformation of involute plates subjected to mechanical and thermal loads, representative of involute reactor operation conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

The Water-Fe-Pressure dependent single-crystal elastic properties of wadsleyite: Implications for the seismic anisotropy in the upper Mantle Transition Zone

Recent seismic studies suggest an anisotropic Mantle Transition Zone (MTZ) in areas adjacent to subducted slabs. Wadsleyite is the main anisotropy contributor in the upper MTZ, therefore the interpretation of these seismic observations requires the knowledge of single-crystal elastic moduli (C ij s) and the deformation-induced lattice preferred orientation (LPO) of wadsleyite. Wadsleyite can host up to 3 wt% water in its crystal structure as point defects in the form of hydroxyl groups, however, the combined effect of water content, Fe content, and pressure on the C ij s of wadsleyite remains unclear. In this study, we measured the high-pressure single-crystal elasticity of a synthetic hydrous Fe-bearing wadsleyite (0.14(5) wt% water, Fe#=9.4, Fe 3+ /ΣFe=0.3) up to 18.2 (2) GPa. In combination with previous experimental data, we separated the effects of pressure, water, and Fe contents on the Cijs and intrinsic elastic anisotropy of wadsleyite. Overall, our results suggest that the intrinsic elastic anisotropy of wadsleyite decreases with pressure, water, and Fe contents. At 15 GPa, increasing the water content by 0.1 wt% or Fe# by 1 decreases the V P and V S anisotropy of wadsleyite by ~1.1-1.3%, and ~0.8-1.3% in average, respectively. Combined with the LPO determined in previous deformation experiments, we modeled the seismic anisotropy in the upper MTZ generated by a sub-vertical mantle flow near cold subducted slabs and a sub-horizontal mantle flow in the ambient mantle. In both scenarios, the LPO of wadsleyite leads to V SV (vertically polarized shear wave velocity) > V SH (horizontally polarized shear wave velocity). Our results suggest that wadsleyite may account for a weak anisotropic MTZ (<1%) on the global scale. Considering the fact that water decreases the elastic anisotropy but promotes LPO of wadsleyite, seismic anisotropy may not be a good water sensor.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantum many-body simulations of the two-dimensional Fermi-Hubbard model in ultracold optical lattices

Understanding quantum many-body states of correlated electrons is one main theme in modern condensed-matter physics. Given that the Fermi-Hubbard model, the prototype of correlated electrons, was recently realized in ultracold optical lattices, it is highly desirable to have controlled numerical methodology to provide precise finite-temperature results upon doping to directly compare with experiments. Here, we demonstrate the exponential tensor renormalization group (XTRG) algorithm [Chen et al., Phys. Rev. X 8, 031082 (2018)], complemented by independent determinant quantum Monte Carlo, offers a powerful combination of tools for this purpose. XTRG provides full and accurate access to the density matrix and thus various spin and charge correlations, down to an unprecedented low temperature of a few percent of the tunneling energy. Finally, we observe excellent agreement with ultracold fermion measurements at both half filling and finite doping, including the sign-reversal behavior in spin correlations due to formation of magnetic polarons, and the attractive hole-doublon and repulsive hole-hole pairs that are responsible for the peculiar bunching and antibunching behaviors of the antimoments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Nuclear Materials Packaging, Transportation, and Systems Analysis Group Software Quality Assurance Plan: ANSYS Mechanical Finite Element Analysis Software Version 2023R1

ANSYS Inc. develops and markets engineering simulation software and services used in the aerospace, automotive, manufacturing, electronics, biomedical, energy, defense, and many other industries. ANSYS is dedicated to engineering simulation and is the world’s leading software provider. ANSYS was founded in 1970 and is headquartered in Canonsburg, Pennsylvania. ANSYS provides an engineering analysis tool combining structural, thermal, computational fluid dynamics, acoustic, and electromagnetic simulation capabilities. ANSYS has two main programs, which use the same solvers: (1) Mechanical APDL (ANSYS Design Parametric Language), a Fortran-based coding platform, and (2) ANSYS Workbench, which uses a graphical user interface to aid in finite element analysis implementation. This plan covers both APDL and Workbench. The ANSYS computer program is a large-scale, multipurpose finite element program that can be used to solve several classes of engineering analyses. The analysis capabilities of ANSYS include the ability to solve static and dynamic structural analyses, steady-state and transient heat transfer problems, mode-frequency and buckling eigenvalue problems, static or time-varying magnetic analyses, and various types of field and coupled-field applications. The program contains many special features that allow nonlinearities or secondary effects such as plasticity, large strain, hyperelasticity, creep, swelling, large deflections, contact, stress stiffening, temperature dependency, material anisotropy, and radiation to be included in the solution. As ANSYS has been developed, other special capabilities such as substructuring, submodeling, random vibration, kinetostatics, kinetodynamics, free convection fluid analysis, acoustics, magnetics, piezoelectrics, coupled-field analysis, and design optimization have been added to the program. These capabilities contribute further to making ANSYS a multipurpose analysis tool for varied engineering disciplines. The ANSYS program has been in commercial use for over 50 years and has been used extensively in the aerospace, automotive, construction, electronic, energy services, manufacturing, nuclear, plastics, oil, and steel industries. Additionally, many consulting firms and hundreds of universities have used ANSYS for analysis, research, and educational purposes. ANSYS is recognized worldwide as one of the most widely used and capable programs of its type. Ansys design analysis software is the first created within a quality system with ISO 9001 certification, the internationally accepted quality standard. Product development, testing, maintenance and support processes also meet the United States Nuclear Regulatory Commission's quality requirements, as they have for nearly four decades. The Quality Assurance Service Agreement is suitable for the customers working in the nuclear industry who need to meet specific federal regulations including 10CRF50 Appendix B and provisions of 10CFR21. ANSYS has retained its original International Organization for Standardization (ISO) 9001 accreditation certificate since1995-05-04, It’s current certificate is valid until 2027-05-29.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Transient Studies of CO 2 Adsorption over CeO 2 Nanostructures with In Situ DRIFTS and Modulation Excitation

Experiments of in-situ DRIFTS combined with modulation excitation (ME) spectroscopy showed a rich surface chemistry associated with the adsorption of CO 2 on nanocubes and nanospheres of ceria. The nanocubes exposed faces with a (100) orientation, with the edges and corners displaying (110) and (111) orientations, respectively. Here, the nanospheres mainly contained ceria (111) and (110) planes. DFT calculations showed that CO 2 is a multidentate adsorbate on ceria that can undergo changes in its bonding configuration depending on the chemical environment. At 250 °C, a temperature typically used for the conversion of CO 2 into oxygenates, alkanes and olefins, CO 2 reacted with O centers or OH groups present on the nanocubes and nanospheres to yield bi- and tri-dentate carbonates, hydroxycarbonates, and formates. Both nanostructures were highly reactive and a dynamic equilibrium was established: carbonate species were rapidly generated upon the injection of CO 2 and they decomposed upon the removal of CO 2 from the gas phase. In the case of the ceria nanocubes, the adsorption/desorption processes were essentially reversible, opening the door to catalytic transformations. A larger concentration of defects in the ceria nanospheres led to strongly bound carbonates and formates that may be spectators, site blockers, or surface modifiers in catalytic processes. In the ME studies, additional intermediates were detected, and it was clear that the response of surface species to the presence/absence of CO 2 was highly dependent on the morphology of the ceria nanostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Machine learning predictions for local electronic properties of disordered correlated electron systems

We present a scalable machine learning (ML) model to predict local electronic properties such as on-site electron number and double occupation for disordered correlated electron systems. Our approach is based on the locality principle, or the nearsightedness nature, of many-electron systems, which means local electronic properties depend mainly on the immediate environment. A ML model is developed to encode this complex dependence of local quantities on the neighborhood. We demonstrate our approach using the square-lattice Anderson-Hubbard model, which is a paradigmatic system for studying the interplay between Mott transition and Anderson localization. We develop a lattice descriptor based on the group-theoretical method to represent the on-site random potentials within a finite region. The resultant feature variables are used as input to a multilayer fully connected neural network, which is trained from data sets of variational Monte Carlo (VMC) simulations on small systems. We show that the ML predictions agree reasonably well with the VMC data. Our work underscores the promising potential of ML methods for multiscale modeling of correlated electron systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

TRIPOLI-4 neutronics calculations for IAEA-CRP benchmark of CEFR start-up tests using new libraries JEFF-3.3 and ENDF/B-VIII

Sodium-cooled Fast Reactors (SFR) are one of the promising Generation IV fast reactors. The China Experimental Fast Reactor (CEFR) is a 65 MWth pool-type SFR with a high neutron leakage core using high enriched uranium oxide fuel. The CEFR start-up tests in 2010 consist of series of neutronics experiments. Essential experimental data are available from the 2018 IAEA-CEFR-CRP benchmark document and useful for the validation of neutron transport codes and nuclear data libraries. The TRIPOLI-4 Monte Carlo transport code is a general-purpose neutronics code using continuous-energy nuclear data libraries. It has a rich validation database covering different computational and experimental benchmark data sets to assure the accuracy and credibility of numerical studies. Previous TRIPOLI-4 SFR core physics calculations used mainly MOX fuels. SFR control rod worth studies with TRIPOLI-4 were mainly on big-size cores. To test the modeling capability of TRIPOLI-4 on fuel loading patterns and on variable control rods positions for SFRs and to check recent nuclear data libraries, it is interesting to investigate the CEFR start-up tests in this work, including core states from subcritical to supercritical, control rods and rod group worth, point kinetics parameters, and radial foil activation measurements. TRIPOLI-4 calculation results using new data libraries JEFF-3.3, ENDF/B-VIII, and those of ENDF/B-VII.1 for different CEFR core states are reported here. By means of different options of TRIPOLI-4, control-rod SAs reactivity worth, point kinetics parameters, and radial {sup 237}Np(n,f) fission rate distribution were successfully evaluated. Both ENDF/B-VIII and JEFF-3.3 nuclear data libraries provided reliable results with a difference of 170 +/- 11 pcm in k{sub eff}.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Capacity Density Considerations for Offshore Wind Plants in the United States

The United States is a rapidly emerging market for offshore wind energy, with a project pipeline estimated at over 52 GW as of May 31, 2023 (Musial et al. 2023). The capacity density, measured in megawatts per square kilometer (MW/km 2 ), is a crucial parameter for estimating the magnitude of the development pipeline and the nameplate potential of existing lease areas. The offshore wind energy industry is comprised of diversity of participants, including developers, governmental bodies, investors, environmental advocacy groups, and researchers. These various stakeholders use capacity density in different ways as a key metric for evaluating the potential of individual offshore wind lease area or even a section of ocean space. This report presents our assessment of capacity density values in the current pipeline of emerging U.S. offshore wind farms and a detailed list of the main factors that influence capacity density. This understanding is critical for planning of future lease areas, for estimating the technical resource potential for offshore wind on the U.S. outer continental shelf (OCS), and for estimating ocean space requirements needed for meeting state and national goals for a carbon neutral energy transition.

17 WIND ENERGY↗
DOE OSTI2024

Development of Low-Cost, High-Performance, Easy-To-Apply, Non-Flammable, Inorganic Phase Change Material (PCM) Technology (Project Final Report)

This report describes a 45-months long research program focused on the development of novel, easy-to-apply, non-flammable, and high-performance inorganic phase change materials (PCMs) for building and industrial applications. The University of Massachusetts Lowell (UML) formed a world-class team consisting of researchers form InsolCorp (only N. American manufacturer of inorganic PCM systems for building applications), and a group of industrial advisors, to develop a universal/multipurpose, simple-to-manufacture and cost-effective PCM technology. The project team expects that the results of this work will spur in the future the adoption of thermal storage materials – a key building energy saving technology as identified by DOE BTO – for a variety of building envelope applications. The main goal of this project was to demonstrate a suite of low-cost, multipurpose, and durable inorganic PCM formulations with phase transition temperatures encompassing typical building applications (between +5 o C and +55 o C). The first objective was to design, fabricate, and experimentally validate a performance of inexpensive, durable, highly efficient, non-flammable, and easy to manufacture PCMs. To allow a variety of building applications, the project team focused on formulations that exhibit repeatable phase transitions between +5 o C and +55 o C. To follow the DOE BTO cost efficiency target without compromising thermal performance, our work was based on inorganic compounds (mostly salt hydrates) and their blends, which represent a fraction of the cost of most of organic PCMs with about twice as high density as well as significantly higher thermal conductivity and phase change enthalpy. The second objective was to develop easy-to-manufacture and -install packaging/encapsulation designs that are 1) a superior barrier to current state-of-the-art macro-packaging, which significantly reduces the risk of loss of hydration water and PCM leak, and 2) optimal in enhancing the heat exchange rates with the surroundings and within the PCM core to ensure complete charging/discharging of the entire PCM within the product. Finally, the project’s intend was to scale-up the fabrication process to demonstrate installation on system-scale applications, and to validate the performance under field conditions. This work aimed at developing low-cost, high-energy storage, and reliable latent heat storage technology for building applications. This development was realized by formulating and integrating the following two technology components: 1) inorganic salt hydrate based PCMs that have high latent enthalpies and are low-cost and durable, and 2) PCM encapsulation (packaging) technology that maximizes PCM concentration and enhances heat transport characteristics in the product and with the external environment/materials. High thermal storage capacity, low cost and fire resistance are key to the building market entry for PCM technology. Therefore, the project’s focus was on salt-hydrate-based formulations which satisfy all these criteria. Packaging and/or encapsulation of PCM is a key processing step. The project team recognized that a low-cost and simple-to-manufacture salt hydrate-based PCM technology holds the best chance to be successful in the building construction market, a market which is traditionally extremely sensitive to cost and where commodity thermal insulations are the benchmark for envelope-related energy saving measures. That is why, in this project, the main intention was to minimize the production cost and maximize the product energy storage density without sacrificing the PCM performance. It was achieved through: 1. Minimizing the non-PCM components (plastics, additives, packaging/encapsulation materials, etc.) because they are significantly more expensive than salt hydrates, 2. Using highly thermally conductive and lightweight PCM carrier (packaging material) to facilitate more complete phase cycling, and 3. Optimizing the thickness and minimizing air spaces in product design (such as in pouched PCM). For this purpose, our approach was to enable an easy system design, including selection of the PCM operating temperatures, optimizing the necessary heat storage capacity (by stacking together several layers of PCM products), and if needed, a synchronized usage of PCM products of different temperatures. A specially designed, robust, highly thermally conducting and highly impermeable packaging (to retain salt hydrate water during phase transition cycles) was designed and tested to increase the overall system thermal performance and durability. All PCM products developed during this project were tested in both lab scale and in full scale field conditions. It is expected that, after further developments and commercialization, the developed PCM technologies may be also applied in space conditioning, energy storage technologies, and heat transfer applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Roles of Carburization and Oxidation on Transition-Metal Catalyzed Surface Reactions

Many industrial chemical transformation processes are based on reactions catalyzed by transition metals. In some cases the nano-size particles used as catalysts are synthesized simultaneously or right before the initiation of the main catalytic reaction. Synthesis treatments involve complex processes such as reductions followed by calcinations in oxygenated environments coupled to the presence of gases used for the main reaction. Synthesis details are crucial because they have important consequences on the catalyst shape, size, and chemical composition, and may also affect the structure and composition of the catalyst support. All these effects may alter the main catalyzed reaction in unexpected ways. This work focuses on the synthesis of the overall catalytic system that includes catalyst and support taking place in parallel with the initial stages of the main catalyzed reaction. Two important processes are characterized: carburization and oxidation of the transition metal catalyst during synthesis or initial stages of the main reaction. The objective is to understand how the coking mechanism coupled to surface oxidation and changes in the substrate influence the dry reforming of methane taken as a model reaction. The approach uses first principles computational methods to investigate the catalyst synthesis and characterization and catalytic reaction mechanisms. These studies are complemented with experimental characterization done by the group of Dr. Renu Sharma at the National Institute of Standards and Technology (unfunded collaborator) using high resolution transmission electron microscopy. Specific goals are to identify the role of the synthesis process on the initial nanocatalyst structure and composition, and to determine how that structure and composition may evolve after being exposed to the reactants atmosphere. These studies facilitate a systematic analysis of conditions where the nanoparticle composition can be optimized regarding activity and stability. Moreover, the fundamental study of catalyst/support interactions yields valuable insights for other catalytic processes and is a first step toward controlled nanocatalyst synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural and Mechanistic Basis for the Inactivation of Human Ornithine Aminotransferase by (3 S ,4 S )-3-Amino-4-fluorocyclopentenecarboxylic Acid

Ornithine aminotransferase (OAT) is overexpressed in hepatocellular carcinoma (HCC), and we previously showed that inactivation of OAT inhibits the growth of HCC. Recently, we found that (3S,4S)-3-amino-4-fluorocyclopentenecarboxylic acid (5) was a potent inactivator of γ-aminobutyric acid aminotransferase (GABA-AT), proceeding by an enamine mechanism. Here we describe our investigations into the activity and mechanism of 5 as an inactivator of human OAT. We have found that 5 exhibits 10-fold less inactivation efficiency (k inact /K I ) against hOAT than GABA-AT. A comprehensive mechanistic study was carried out to understand its inactivation mechanism with hOAT. pK a and electrostatic potential calculations were performed to further support the notion that the α,β-unsaturated alkene of 5 is critical for enhancing acidity and nucleophilicity of the corresponding intermediates and ultimately responsible for the improved inactivation efficiency of 5 over the corresponding saturated analogue (4). Intact protein mass spectrometry and the crystal structure complex with hOAT provide evidence to conclude that 5 mainly inactivates hOAT through noncovalent interactions, and that, unlike with GABA-AT, covalent binding with hOAT is a minor component of the total inhibition which is unique relative to other monofluoro-substituted derivatives. Furthermore, based on the results of transient-state measurements and free energy calculations, it is suggested that the α,β-unsaturated carboxylate group of PLP-bound 5 may be directly involved in the inactivation cascade by forming an enolate intermediate. Overall, compound 5 exhibits unusual structural conversions which are catalyzed by specific residues within hOAT, ultimately leading to an enamine mechanism-based inactivation of hOAT through noncovalent interactions and covalent modification.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

K-region tetrasubstituted deep-blue pyrene-based luminogens: Visual detection of trace nitroaniline

In recent years, fluorescence sensors have been widely used in explosive detection due to their portability and high efficiency. Here, in the present work, two K-region tetrasubstituted deep-blue pyrene-based luminogens were designed and synthesized by introducing electron-donating groups. The optical properties were investigated by experimental and density functional theory (DFT) methods. Reasonable luminescence efficiency and electron rich characteristic allowed for the possible detection of nitro-explosives. Both luminogens, especially TFPy, exhibit a sensitive response towards nitroanilines (NA), with a limit of detection (LOD) for p-NA as low as 2.75 × 10 –8 M, which is mainly attributed to the electron-donating substituents on the periphery of the pyrene core and the extended π-conjugated structure. These research results establish a low-cost and simple strategy for the detection of trace nitroaniline.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

GLEAM: Galaxy Line Emission & Absorption Modeling

We present Galaxy Line Emission & Absorption Modeling (gleam), a Python tool for fitting Gaussian models to emission and absorption lines in large samples of 1D extragalactic spectra. gleam is tailored to work well in batch mode without much human interaction. With gleam, users can uniformly process a variety of spectra, including galaxies and active galactic nuclei, in a wide range of instrument setups and signal-to-noise regimes. gleam also takes advantage of multiprocessing capabilities to process spectra in parallel. With the goal of enabling reproducible workflows for its users, gleam employs a small number of input files, including a central, user-friendly configuration in which fitting constraints can be defined for groups of spectra and overrides can be specified for edge cases. For each spectrum, gleam produces a table containing measurements and error bars for the detected spectral lines and continuum and upper limits for nondetections. For visual inspection and publishing, gleam can also produce plots of the data with fitted lines overlaid. In the present paper, we describe gleam’s main features, the necessary inputs, expected outputs, and some example applications, including thorough tests on a large sample of optical/infrared multi-object spectroscopic observations and integral field spectroscopic data. gleam is developed as an open-source project hosted at https://github.com/multiwavelength/gleam and welcomes community contributions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Statistics of Wide Pre-main-sequence Binaries in the Orion OB1 Association

Statistics of low-mass pre-main-sequence binaries in the Orion OB1 association with separations ranging from 0."6 to 20" (220 to 7400 au at 370 pc) are studied using images from the VISTA Orion mini survey and astrometry from Gaia. The input sample based on the CVSO catalog contains 1137 stars of K and M spectral types (masses between 0.3 and 0.9 M ⊙ ), 1021 of which are considered to be association members. There are 135 physical binary companions to these stars with mass ratios above ~0.13. The average companion fraction is 0.09 ± 0.01 over 1.2 decades in separation, slightly less than, but still consistent with, the field. We found a difference between the Ori OB1a and OB1b groups, the latter being richer in binaries by a factor of 1.6 ± 0.3. No overall dependence of the wide-binary frequency on the observed underlying stellar density is found, although in the Ori OB1a off-cloud population, these binaries seem to avoid dense clusters. The multiplicity rates in Ori OB1 and in sparse regions like Taurus differ significantly, hinting that binaries in the field may originate from a mixture of diverse populations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Fossil group origins

Aims: We analyse the large-scale structure out to 100 Mpc around a sample of 16 confirmed fossil systems using spectroscopic information from the Sloan Digital Sky Survey Data Release 16. Methods: We computed the distance between our fossil groups (FGs) and the centres of filaments and nodes from the literature. We also studied the density of bright galaxies, since this parameter is thought to be a good mass tracers, as well as the projected over-densities of galaxies. Finally, we applied a friends-of-friends (FoF) algorithm to detect virialised structures around our FGs and obtain an estimate of the mass available in their surroundings. Results: We find that FGs are mainly located close to filaments, with a mean distance of 3.7 ± 1.1 R 200 and a minimum distance of 0.05 R 200 . On the other hand, none of our FGs were found close to intersections, with a mean and minimum distance of 19.3 ± 3.6 and 6.1 R 200 , respectively. There is a correlation that indicates FGs at higher redshifts are found in denser regions, when we use bright galaxies as tracers of the mass. At the same time, FGs with the largest magnitude gaps (Δm 12 > 2.5) are found in less dense environments and tend to host (on average) smaller central galaxies. Conclusions: Our results suggest that FGs formed in a peculiar position within the cosmic web, close to filaments and far from nodes, whereby their interaction with the cosmic web itself may be limited. We deduce that FGs with brightest central galaxies (BCGs) that are relatively faint, high values of Δm 12 , and low redshifts could, in fact, be systems that are at the very last stage of their evolution. Moreover, we confirm theoretical predictions that systems with the largest magnitude gap are not massive.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

D 3 -creatine dilution for skeletal muscle mass measurement: historical development and current status

The French chemist Michel Eugène Chevreul discovered creatine in meat two centuries ago. Extensive biochemical and physiological studies of this organic molecule followed with confirmation that creatine is found within the cytoplasm and mitochondria of human skeletal muscles. Two groups of investigators exploited these relationships five decades ago by first estimating the creatine pool size in vivo with 14 C and 15 N labelled isotopes. Skeletal muscle mass (kg) was then calculated by dividing the creatine pool size (g) by muscle creatine concentration (g/kg) measured on a single muscle biopsy or estimated from the literature. This approach for quantifying skeletal muscle mass is generating renewed interest with the recent introduction of a practical stable isotope (creatine-(methyl-d 3 )) dilution method for estimating the creatine pool size across the full human lifespan. The need for a muscle biopsy has been eliminated by assuming a constant value for whole-body skeletal muscle creatine concentration of 4.3 g/kg wet weight. The current single compartment model of estimating creatine pool size and skeletal muscle mass rests on four main assumptions: tracer absorption is complete; tracer is all retained; tracer is distributed solely in skeletal muscle; and skeletal muscle creatine concentration is known and constant. Three of these assumptions are false to varying degrees. Not all tracer is retained with urinary isotope losses ranging from 0% to 9%; an empirical equation requiring further validation is used to correct for spillage. Not all tracer is distributed in skeletal muscle with non-muscle creatine sources ranging from 2% to 10% with a definitive value lacking. Lastly, skeletal muscle creatine concentration is not constant and varies between muscles (e.g. 3.89–4.62 g/kg), with diets (e.g. vegetarian and omnivore), across age groups (e.g. middle-age, ~4.5 g/kg; old-age, 4.0 g/kg), activity levels (e.g. athletes, ~5 g/kg) and in disease states (e.g. muscular dystrophies, <3 g/kg). Some of the variability in skeletal muscle creatine concentrations can be attributed to heterogeneity in the proportions of wet skeletal muscle as myofibres, connective tissues, and fat. These observations raise serious concerns regarding the accuracy of the deuterated-creatine dilution method for estimating total body skeletal muscle mass as now defined by cadaver analyses of whole wet tissues and in vivo approaches such as magnetic resonance imaging. A new framework is needed in thinking about how this potentially valuable method for measuring the creatine pool size in vivo can be used in the future to study skeletal muscle biology in health and disease.

body composition↗
DOE OSTI2021

From Three-Dimensional Clathrates to Two-Dimensional Zintl Phases AMSb 2 (A = Rb, Cs; M = Ga, In) Composed of Pentagonal M–Sb Rings

Three new antimonide Zintl phases, RbGaSb 2 , CsGaSb 2 , and CsInSb 2 , were discovered during exploration of corresponding A–M–Sb (A = Rb, Cs; M = Ga, In) ternary systems while searching for new clathrates. The AGaSb 2 phases crystallize in the tetragonal space group P4 2 /nmc (No. 137) in the LiBS 2 structure type, while CsInSb 2 crystallizes in lower symmetry in the orthorhombic space group Cmce (No. 64) in the KGaSb 2 structure type with additional disorder of one of the Cs sites. The crystal structures of all three reported AMSb 2 compounds are composed of two-dimensional [MSb 2 ] – tetrahedral layers separated by Rb + or Cs + cations. [MSb 2 ] – layers are built from fused M–Sb pentagons and hexagons, which are also the main structural units for A 8 M 27 Sb 19 clathrate cages. The semiconductor nature of AMSb 2 was suggested by band structure calculations and confirmed by transport property characterization. CsGaSb 2 is a rare example of an n-type pnictide Zintl phase. Finally, all reported compounds exhibit low thermal conductivity typical for complex antimonides of heavy elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗