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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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Evolving best practices for transcriptome-wide association studies accelerate discovery of gene-phenotype links
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Machine Learning in Environmental Research: Common Pitfalls and Best Practices
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“Best” Iterative Coupled-Cluster Triples Model? More Evidence for 3CC
To follow up on the unexpectedly good performance of several coupled-cluster models with approximate inclusion of 3-body clusters we performed a more complete assessment of the 3CC method for accurate computational thermochemistry in the standard HEAT framework. New spin-integrated implementation of the 3CC method applicable to closed- and open-shell systems utilizes a new automated toolchain for derivation, optimization, and evaluation of operator algebra in many-body electronic structure. We found that with a double-ζ basis set the 3CC correlation energies and their atomization energy contributions are almost always more accurate (with respect to the CCSDTQ reference) than the CCSDT model as well as the standard CCSD(T) model. The mean absolute errors in cc-pVDZ {3CC, CCSDT, and CCSD(T)} electronic (per valence electron) and atomization energies relative to the CCSDTQ reference for the HEAT data set, were {24, 70, 122} μE h /e and {0.46, 2.00, 2.58} kJ/mol, respectively. The mean absolute errors in the complete-basis-set limit {3CC, CCSDT, and CCSD(T)} atomization energies relative to the HEAT model reference, were {0.52, 2.00, and 1.07} kJ/mol, The significant and systematic reduction of the error by the 3CC method and its lower cost than CCSDT suggests it as a viable candidate for post- CCSD(T) thermochemistry applications, as well as the preferred alternative to CCSDT in general.
What Coordinate Best Describes the Affinity of the Hydrated Excess Proton for the Air–Water Interface?
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How to Get the Best Gas Separation Membranes from State-of-the-Art Glassy Polymers
Herein we focus on fundamental polymer science factors in membrane-based gas separation to open another chapter on this important topic. Realistically thinking about nano and angstrom scale matrix attributes that are translatable into higher performance thin glassy polymer asymmetric membrane layers in practical large-scale devices is crucial. Such thinking should be guided by expertise in both polymer and membrane communities to advance the state of the art. Polymer structures, membrane morphologies and effects of operating conditions are discussed here, using specific examples to illustrate key issues. Rubbery polymers are not the focus of this discussion, since they lack diffusive discrimination for size-similar penetrants, which glassy polymers provide and make them the focus here. Four scalable subtopics guide necessary thinking: (i) plasticization; (ii) anti-plasticization†2; (iii) dual-mode transport involving saturation of unrelaxed free volume, and (iv) non-uniform free volume and stress profiles in thin skin glassy polymer asymmetric or composite membranes. Furthermore, using these subtopics in the context of macromolecular science we discuss issues needed to expand the state-of-the-art in gas separation membranes.
Rigor and Reproducibility in Electrocatalysis: Best Practices for Operando Studies
Operando measurements have rapidly expanded the scope of electrocatalysis by enabling direct observation of catalytic interfaces under working conditions and by linking structural, compositional, and spectroscopic observables to activity and selectivity. However, the growth of operando methods has outpaced the adoption of broadly shared experimental standards, creating persistent challenges in reproducibility, interpretation, and comparison across laboratories and platforms. This perspective synthesizes discussions from the 2025 National Science Foundation Workshop on Rigor and Reproducibility in Electrocatalysis and outlines a practical framework for the rigorous use of operando measurements in electrocatalysis. We highlight three recurring needs: careful implementation of complex methods to avoid overinterpretation; recognition that (subtle) differences in reactor architecture, hydrodynamics, and electrical boundary conditions can alter apparent kinetics and selectivity; and transparent reporting standards that enable meaningful cross-comparison without constraining measurement-specific cell innovation. Focusing on widely used techniques (including X-ray and vibrational spectroscopies, mass spectrometry, and electron microscopy), we discuss technique-specific pitfalls, cross-validation strategies, and recurring platform-agnostic considerations such as mass transport, current distribution, temporal-resolution mismatches, and catalyst evolution. This Perspective aims to strengthen the mechanistic inference and improve the reproducibility, comparability, and predictive value of operando electrocatalysis research.
Your Best Single-Junction Solar Cell Does Not Always Make an Efficient Tandem Partner
Tandem solar cells, where multiple single-junction cells are combined optically in series, provide a path to making cells with high areal efficiencies, with multiple material systems capable of achieving greater than 30% efficiency under 1-sun conditions. However, there are many different material combinations and configurations used to make a tandem, and it can be challenging to understand how advances in one material system will impact the performance of a tandem device. Here, we have built an open-source calculator based on the spectral efficiency metric proposed by Yu et al. to easily enable calculation of spectral efficiency for single junctions and predicted maximum efficiency of tandem pairs, accounting for different optical and electrical coupling between the top and bottom junctions.
Best practices for experiments and reporting in photocatalytic CO 2 reduction
Visible-light-driven conversion of CO 2 to fuels and valuable compounds has experienced tremendous activity in recent years, aiming at storing solar energy into chemical bonds using CO 2 as a renewable feedstock, ultimately at massive scale. Despite these efforts, processes and catalytic systems are still at an early stage of development, with fundamental mechanistic challenges as pre-requisites for device design. In this context, collective efforts currently necessitate the exploration of a variety of approaches. On the other hand, an alignment of practices is required to ensure robustness, precision and accuracy of the results, as well as shared metrics and tools for advancing our understanding of the necessary processes. Here, this Perspective aims to provide guidelines and a framework towards these objectives.
Best practices for methylome characterization in novel species: a case study in the microalgae Microchloropsis
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Employing Technology to Enable Remote Research Charrettes as a Method for Engaging Industry and Uncovering Best Practices: A Novel Approach for a Post-COVID-19 World
Methods to collect data in construction engineering and management (CEM) research are evolving, informed by recent technological advancements. One such method is research charrettes that allow effective interactions and knowledge sharing between expert industry practitioners and academic researchers, all colocated in a single venue, enabling rich data collection and live communication. A pivot point in technological evolution occurred with the COVID-19 pandemic, forcing a global shift to remote work. Hence, planned in-person research charrettes had to shift to remote sessions, relying on virtual conferencing platforms and online data collection mechanisms. Technology-enabled charrettes have allowed the authors to collect significantly richer data sets and ensure a more diverse representation of participants, while saving tremendous amounts of time. With the continuing emergence of technological applications, the world might not go back to functioning fully in person. The authors believe remote research charrettes (RRCs) will still be used in a post-COVID-19 world because of their superior performance. This paper builds on a previous publication that described traditional research charrettes as a method to enhance CEM research a decade ago; it offers a significantly updated and improved RRC method based on the knowledge gained from transitioning a dozen in-person charrettes into RRCs. It also presents performance comparisons between RRCs and traditional charrettes by quantifying metrics indicating how RRCs are more time-efficient and cost-saving, harness more participants from more diverse locations, and enable the collection of richer data sets and four times more industry comments and expert feedback. This paper also provides guidance on the integration of technology with traditional research charrettes, hence contributing to the CEM body of knowledge.
Best-case scenarios for neutrino capture experiments
A direct discovery of the cosmic neutrino background would bring to a closure the searches for relic left-over radiation predicted by the Hot Big Bang cosmology. Recently, the KATRIN experiment put a limit on the local relic neutrino overdensity with respect to the cosmological predicted average value at η ≲ 10 11 [ Phys. Rev. Lett. 129 (2022) 011806]. In this work, we first examine to what extent such values of η are conceivable. We show that even under cavalier assumptions, a cosmic origin of η ≳ 10 4 seems out of reach (with the caveat of forming bound objects under a new force,) but find that a hypothetical local source of low-energy neutrinos could achieve η ~ 10 11 . Second, when such values are considered, we point out that the experimental signature in KATRIN and other neutrino-capture experiments changes, contrary to what has hitherto been assumed. Our results are model-independent and maximally accommodating as they only assume the Pauli exclusion principle. As intermittent physics target in the quest for C ν B detection, we identify an experimental sensitivity to η ~ 10 4 for which conceivable sources exist; to resolve the effect of a degenerate Fermi gas for such overdensity an energy resolution of 10 meV is required.
Forecasting fluid-injection induced seismicity to choose the best injection strategy for safety and efficiency
Induced seismicity poses a challenge to the development of Enhanced Geothermal Systems (EGS). Improving monitoring and forecasting techniques is essential to mitigate induced seismicity and thereby fostering a positive perception of EGS projects among local authorities and population. Induced seismicity is the result of complex and coupled thermo-hydro-mechanical-chemical mechanisms. Injection flux and pressure are crucial controlling parameters for both hydraulic stimulation and circulation protocols. We develop a methodology combining a hydro-mechanical model with a seismicity rate model to estimate the magnitude and frequency of mainshocks and aftershocks induced by fluid injection. We apply the methodology to the case of the Basel EGS (2006, Switzerland) to compare the effects of progressive, cyclic and constant injections on the mechanical response of discrete faults. Results from the coupled hydro-mechanical models show that the pore pressure diffusion and consequent enhancement of fault permeability are limited to the vicinity of the injection well during cyclic injection. Additionally, constant injection induces seismicity from the start of the injection but enhances the permeability of most of the faults within a shorter duration, inducing less post-injection seismicity. The methodology can be adapted to any numerical model and allows new projects to be developed by anticipating the safest injection protocol. This article is part of the theme issue ‘Induced seismicity in coupled subsurface systems’.
Energy dependence of intrinsic charm production: Determining the best energy for observation
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