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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Particle resuspension: Challenges and perspectives for future models

Using what has become a celebrated catchphrase, Philip W. Anderson once wrote that “more is different” (Science, Vol. 177, Issue 4047, pp. 393–396, 1972). First formulated in the context of condensed matter, this statement carries far beyond the sole limits of solid-state physics. It emphasizes that collective behavior can be more than the mere sum of what happens for elementary constituents or the mere collation of the evolution of each degree of freedom. Said otherwise, complex phenomena can arise out of the interplay between multiple sub-phenomena each of which can be relatively simple. The process of particle resuspension, in which discrete particles adhering on a surface are pulled off and carried away by a fluid flow, is another example involving a web of phenomena pertaining to fluid mechanics, particle dynamics and interface chemistry whose cross-effects create an intricate topic. The purpose of this review is to analyze the physics at play in particle resuspension in order to bring insights into the rich complexity of this common but challenging concern. Following the more-is-different vision, this is performed by starting from a range of practical observations and experimental data. We then work our way through the investigation of the key mechanisms which play a role in the overall process. In turn, these mechanisms reveal an array of fundamental interactions, such as particle–fluid, particle–particle and particle–surface, whose combined effects create the tapestry of current applications. At the core of this analysis are descriptions of these physical phenomena and the different ways through which they are intertwined to build up various models used to provide quantitative assessment of particle resuspension. The physics of particle resuspension implies to hold together processes occurring at extremely different space and time scales and models are key in providing a single vehicle to lead us through such multiscale journeys. This raises questions on what makes up a model and one objective of the present work is to clarify the essence of a modeling approach. In spite of its ubiquitous nature, particle resuspension is still at the early stages of developments. Many extensions need to be worked out and revisiting the art of modeling is not a moot point. The need to consider more complex objects than small and spherical particles and, moreover, to come up with unified descriptions of mono- and multilayer resuspension put the emphasis on solid model foundations if we are to go beyond current limits. Further, this is very much modeling in the making and new ideas are proposed to stimulate interest into this everyday but challenging issue in physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Parton distributions and lattice-QCD calculations: Toward 3D structure

The strong force which binds hadrons is described by the theory of quantum chromodynamics (QCD). Determining the character and manifestations of QCD is one of the most important and challenging outstanding issues necessary for a comprehensive understanding of the structure of hadrons. Within the context of the QCD parton picture, the parton distribution functions (PDFs) have been remarkably successful in describing a wide variety of processes. However, these PDFs have generally been confined to the description of collinear partons within the hadron. New experiments and facilities provide the opportunity to additionally explore the transverse structure of hadrons which is described by generalized parton distributions (GPDs) and transverse-momentum-dependent parton distribution functions (TMD PDFs). In our previous report Lin et al. (2018), we compared and contrasted the two main approaches used to determine the collinear PDFs: the first based on perturbative QCD factorization theorems, and the second based on lattice-QCD calculations. In the present report, we provide an update of recent progress on the collinear PDFs, and also expand the scope to encompass the generalized PDFs (GPDs and TMD PDFs). We review the current state of the various calculations, and consider what new data might be available in the near future. We also examine how a shared effort can foster dialog between the PDF and lattice-QCD communities, and yield improvements for these generalized PDFs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Transport model comparison studies of intermediate-energy heavy-ion collisions

Transport models are the main method to obtain physics information on the nuclear equation of state and in-medium properties of particles from low to relativistic-energy heavy-ion collisions. The Transport Model Evaluation Project (TMEP) has been pursued to test the robustness of transport model predictions in reaching consistent conclusions from the same type of physical model. To this end, calculations under controlled conditions of physical input and set-up were performed with various participating codes. These included both calculations of nuclear matter in a box with periodic boundary conditions, which test separately selected ingredients of a transport code, and more realistic calculations of heavy-ion collisions. Over the years, six studies have been performed within this project. In this intermediate review, we summarize and discuss the present status of the project. We also provide condensed descriptions of the 26 participating codes, which contributed to some part of the project. These include the major codes in use today. After a compact description of the underlying transport approaches, we review the main results of the studies completed so far. They show, that in box calculations the differences between the codes can be well understood and a convergence of the results can be reached. These studies also highlight the systematic differences between the two families of transport codes, known under the names of Boltzmann–Uehling–Uhlenbeck (BUU) and Quantum Molecular Dynamics (QMD) type codes. However, when the codes were compared in full heavy-ion collisions using different physical models, as recently for pion production, they still yielded substantially different results. This calls for further comparisons of heavy-ion collisions with controlled models and of box comparisons of important ingredients, like momentum-dependent fields, which are currently underway. Furthermore, our evaluation studies often indicate improved strategies in performing transport simulations and thus can provide guidance to code developers. Results of transport simulations of heavy-ion collisions from a given code will have more significance if the code can be validated against benchmark calculations such as the ones summarized in this review.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Heavy quarks and jets as probes of the QGP

Quark–Gluon Plasma (QGP), a QCD state of matter created in ultra-relativistic heavy-ion collisions, has remarkable properties including, for example, a low shear viscosity over entropy ratio. By detecting the collection of low-momentum particles that arise from the collision, it is possible to gain quantitative insight into the created matter. However, its fast evolution and thermalization properties remain elusive. Further, only the usage of high momentum objects as probes of QGP can unveil its constituents at different wavelengths. In this review, we attempt to provide a comprehensive picture of what was, so far, possible to infer about QGP given our current theoretical understanding of jets, heavy-flavor, and quarkonia. We will bridge the resulting qualitative picture to the experimental observations done at both the LHC and RHIC. We will focus on the phenomenological description of experimental observations, provide a brief analytical summary of the description of hard probes, and an outlook towards the main difficulties we will need to surpass in the following years. To benchmark QGP-related effects, we will also address nuclear modifications to the initial state and hadronization effects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The impact of $γN$ and $γ^∗N$ interactions on our understanding of nucleon excitations

We review recent progress in our understanding of the nucleon excitation spectrum. Thanks to dedicated efforts at facilities such as ELSA, MAMI and Jefferson Lab, several new nucleon resonances have been discovered, and evidence for previously elusive states has been significantly improved. Numerous decay channels have been observed for the first time, and resonance properties are being extracted from these data by several groups through coupled-channel analyses of varying complexity. Electroproduction experiments have provided further insights into the internal structure of light baryon resonances – for example, the long-debated Roper resonance N (1440) is observed as a three-quark state with a significant meson-cloud component. While the non-relativistic quark model remains a valuable tool for organizing the spectrum of nucleon and Δ resonances, a variety of theoretical frameworks have emerged to offer deeper understanding, including phenomenological quark models, holographic QCD, functional methods, effective field theories, and lattice QCD. We examine the interplay between these approaches, highlight their respective strengths and explore how they complement each other in shaping our knowledge of light baryon resonances. We address several open questions in baryon spectroscopy, including the nature of the enigmatic Λ (1405), ongoing searches for exotic states such as hybrid baryons and pentaquarks, and the dichotomy between microscopic descriptions of baryons in terms of quarks and gluons versus effective hadronic descriptions based on meson-baryon dynamics.

Baryon resonances↗
DOE OSTI2023

Improving estimates of sub-daily gross primary production from solar-induced chlorophyll fluorescence by accounting for light distribution within canopy

Solar-induced chlorophyll fluorescence (SIF) has long been regarded as a proxy for photosynthesis and has shown superiority in estimating gross primary production (GPP) compared to traditional vegetation indices, especially in evergreen ecosystems. However, current SIF-based GPP estimations regard the canopy as a large leaf and seldom consider the impact of interactions among light, canopy structure, and leaf physiology. In this study, we proposed GPP estimation models with different descriptions of light–structure–physiology interactions (including the layered model, the two-leaf model, and the layered two-leaf model) and compared their performances with the big-leaf model using half-hourly (or hourly) observations at evergreen needleleaf forest sites. First, we found that the big-leaf model underestimated GPP, especially at noon. All models showed higher accuracy than that of the big-leaf model. Second, we investigated the diurnal dynamics of GPP estimations in each canopy layer and found that models with a two-leaf assumption captured the diurnal variations in GPP better than that with the layered assumption. Here we also deduced that the poor performance of the big-leaf model was related to its overestimation of the overall light stress on the redox state of PSII reaction centers (qL). Finally, we noticed that the qL at the canopy scale had lower sensitivity to light change than the single-leaf qL and that the light response of canopy-scale qL was influenced by the leaf area index during seasonal cycles. Overall, this study describes methods to accurately estimate sub-daily GPP from SIF in evergreen needleleaf forests and demonstrates that the interactions among light, canopy structure, and leaf physiology regulate the SIF-GPP relationship at the canopy scale. Further, it indicates the need to consider the description of light distribution within the canopy in next-generation terrestrial biosphere models, even if they incorporate SIF to constrain their parameterization. Thus, upscaling the established leaf-scale mechanistic SIF-GPP relationship or findings to canopy-scale applications still requires much work, especially when there are significant changes in environmental conditions and their within-canopy distributions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

UEMtomaton: A Source-Available Platform to Aid in Start-up of Ultrafast Electron Microscopy Labs

The steady rise in the number of ultrafast electron microscopy (UEM) labs, in addition to the opacity and lack of detailed descriptions of current approaches that would enable point-by-point construction, has created an opportunity for sharing common methods and instrumentation for (for example) automating data acquisition to assist in efficient lab start-up and to learn about common and robust protocols. In the spirit of open sharing of methods, we provide here a description of an entry-level method and user interface (UI) for automating UEM experiments, and we provide access to the source code and scripts (source-available) for ease of implementation or as a starting reference point for those entering or seeking to enter the field (https://github.com/CEMSFlannigan/UEMtomaton/releases/tag/v1.0). Core instrumentation and physical connections in the UEM lab at Minnesota are described. Interface communication schemes consisting of duo server-client pairs between critical components – the optical delay stage and the UEM digital camera – are presented, with emphasis placed on describing the logic and communications sequence designed to conduct automated series acquisitions. An application designed and programmed with C++/CLI as Windows Forms in Microsoft Visual Studio – dubbed UEMtomaton – is also presented. Key to the UI layout is centralization of the automation tasks and establishment of communication within the software rather than by interfacing with each individual workstation. It is our hope that this note provides useful insight for current and future UEM researchers, particularly with respect to generalizability and portability of the approach to emerging labs. Here, we note that while this basic, entry-level approach is certainly not the most sophisticated or comprehensive of those currently in use, we feel there is nevertheless value in clearly communicating a proven straightforward method to hopefully lower the barrier to entry into the field.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Extending near-axis equilibria in $\mathtt{DESC}$

The near-axis description of optimised stellarator fields has proven to be a powerful tool both for the design and understanding of this magnetic confinement concept. The description consists of an asymptotic model of the equilibrium in the distance from its centremost axis, and is thus only approximate. Any practical application therefore requires the eventual construction of a global equilibrium. This paper presents a novel way of constructing global equilibria using the DESC code that guarantees the correct asymptotic behaviour imposed by a given near-axis construction. The theoretical underpinnings of this construction are carefully presented, and benchmarking examples provided. This opens the door to an efficient coupling of the near-axis framework and that of global equilibria for future optimisation efforts.

fusion plasma↗
DOE OSTI2020

Emerging Potassium Metal Anodes: Perspectives on Control of the Electrochemical Interfaces

Potassium metal acts as the anode in emerging potassium metal batteries (KMBs). It further serves as the counter-electrode for potassium ion battery (KIB) half-cells, with its reliable performance being critical for assessing the working electrode material. This first-of-its-kind critical review focuses on the dual challenge of controlling the potassium metal-substrate and the potassium metal-electrolyte interface so as to prevent dendrites. The discussion begins with a comparison of the physical and chemical properties of K metal anodes versus the much oft studied Li and Na metal anodes. Based on established descriptions for root causes of dendrites, the problem should be less severe for K than for Li or Na, while in fact the opposite is observed. The key reason that the K metal surface rapidly becomes dendritic in common electrolytes is its unstable solid electrolyte interphase (SEI). An unstable SEI layer is defined as being non self-passivating. No SEI is perfectly stable during cycling, and all SEI structures are heterogenous both vertically and horizontally relative to the electrolyte interface. The difference between a "stable" and an "unstable" SEI may be viewed as the relative degree to which during cycling it thickens and becomes further heterogeneous. The unstable SEI on K metal leads to a number of interrelated problems, such as low cycling Coulombic efficiency (CE), a severe impedance rise, large overpotentials, and possibly electrical shorting; all of which have been reported to occur as early as in the first ten plating/stripping cycles. Many of the traditional "interface fixes" employed for Li and Na metal anodes, such as various artificial SEIs, surface membranes, barrier layers, the secondary separators, etc. have not been attempted or optimized for the case of K. This is an important area for further exploration, with an understanding that success may come harder than with Li due to K-based SEI reactivity with both ether and ester solvents. The second critical problem with K metal anodes is that they do not thermally or electrochemically wet a standard (untreated) Cu foil current collector. Published experimental and modeling research directly highlights the weak bonding between the K atoms and a Cu surface. Existing surface treatment approaches that achieve improved K wetting are discussed, along with the general design rules for future studies. Also discussed are geometry-based methods to tune nucleation, as well dual approaches where nucleation and SEI structure are tuned through complementary schemes to achieve extended half-cell and full battery stability. We hypothesize that K metal never achieves a planar wetting morphology even at cycle one making the dendrites "baked-in". We propose that classical thin films growth models, Frank van der Merwe (F-M), Volmer Weber (V-W), and Stranski-Krastanov (S-K) can be employed to describe early stage plating behavior. It is demonstrated that island-like V-W growth is the applicable description for the natural plating behavior of K on pristine Cu. Moving forward, there are three inter-related thrusts to be pursued: First, K salt - based electrolyte formulations have to mature and become further tailored to handle the increased reactivity of a metal rather than an ion anode. Second, the K-based SEI structure needs to be further understood and ultimately tuned to be less reactive. Third, the energetics of the K metal - current collector interface must be controlled to promote planar wetting/dewetting throughout cycling.

25 ENERGY STORAGE↗
DOE OSTI2021

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

For many types of vertical excitation energies, linear-response time-dependent density functional theory (LR-TDDFT) offers a useful degree of accuracy combined with unrivaled computational efficiency, although charge-transfer excitation energies are often systematically and dramatically underestimated, especially for large systems and those that contain explicit solvent. As a result, low energy electronic spectra of solution-phase chromophores often contain tens to hundreds of spurious charge-transfer states, making LR-TDDFT needlessly expensive in bulk solution. More nefariously, intensity borrowing by the low-energy charge-transfer states can affect intensities of the valence excitations even if those excitation energies are accurate. At higher excitation energies, it is difficult to distinguish spurious CT states from genuine charge-transfer-to-solvent (CTTS) excitations. In this work, we introduce an automated diabatization scheme that enables fast and effective screening of the CTTS acceptor space in bulk solution. Our procedure introduces the concept of “natural charge-transfer orbitals”, which provide a means to isolate characteristic pairs of orbitals that are most likely to participate in a CTTS excitation. The projection of these orbitals onto solvent-centered virtual orbitals provides a criterion for defining the most important solvent molecules in a given excitation. We apply this method to analyze an ab initio molecular dynamics (MD) trajectory of I-(aq) and report the lowest-energy CTTS band in the absorption spectrum. Our results are in excellent agreement with experimental measurements for bulk I-(aq), and only one-third of the water molecules in the I-(H2O)96 simulation cell need to be described with LR-TDDFT in order to obtain excitation energies that are converged to < 0.1 eV. The tools introduced herein will improve the accuracy, efficiency, and usability of LR-TDDFT in solution-phase environments

Carter-Fenk, Kevin D.↗
DOE OSTI2022

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Hybrid or “extended” symmetry-adapted perturbation theory (XSAPT) replaces traditional SAPT’s treatment of dispersion with better performing alternatives while at the same time extending two-body (dimer) SAPT to a many-body treatment of polarization using a self-consistent charge embedding procedure. The present work presents a systematic study of how XSAPT interaction energies and energy components converge with respect to the choice of Gaussian basis set. Errors can be reduced in a systematic way using correlation-consistent basis sets, with aug-cc-pVTZ results converged within <0.1 kcal/mol. Similar (if slightly less systematic) behavior is obtained using Karlsruhe basis sets at much lower cost, and we introduce new versions with limited augmentation that are even more efficient. Pople-style basis sets, which are more efficient still, often afford good results if a large number of polarization functions are included. The dispersion models used in XSAPT afford much faster basis-set convergence as compared to the perturbative description of dispersion in conventional SAPT, meaning that “compromise” basis sets (such as jun-cc-pVDZ) are no longer required and benchmark-quality results can be obtained using triple-ζ basis sets. The use of diffuse functions proves to be essential, especially for the description of hydrogen bonds. As a result, the “δ(Hartree–Fock)” correction for high-order induction can be performed in double-ζ basis sets without significant loss of accuracy, leading to a mixed-basis approach that offers 4× speedup over the existing (cubic scaling) XSAPT approach.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Relation between the Hydrated Electron Solvation Structure and Its Partial Molar Volume

It is now generally accepted that the hydrated electron occupies a cavity in water, but the size of the cavity and the arrangements of the solvating water molecules are not fully characterized. Here, we use the Kirkwood-Buff (KB) approach to examine how the partial molar volume (V M ) provides insight into these issues. The KB method relates V M to an integral of the electron-water radial distribution function, a key measure of the hydrated electron structure. Here we have applied it to three widely-used pseudopotentials and the results show that V M is a sensitive measure of the fidelity of hydrated electron descriptions. Thus, the measured V M places constraints on the hydrated electron structure that are important in developing and evaluating model descriptions. Importantly, we find that V M does not reflect only the cavity size (and thus should not be used to infer the cavity radius), but is strongly dependent on the extended solvation structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A general mechanism for gel layer formation on borosilicate glass under aqueous corrosion

Mineral and glass dissolution is a scientific topic deeply investigated but incompletely understood and of a great interest for the geochemical and materials science communities. If the interfacial dissolution/reprecipitation mechanism seems to be applicable to most of silicate minerals, the debate remains open concerning glass. Here we studied two model glasses, a ternary borosilicate (CJ1) and the same glass doped with 4.1 mol% of Al2O3 (CJ2). The two glasses were altered at 90°C, pH 9, and in conditions far and close to saturation with respect to amorphous silica, to determine the initial and residual rates. Moreover, a specific experiment was conducted for a short duration with a solution highly enriched with 18O and 29Si isotopes to understand how passivating gels form. SEM, TEM and ToF-SIMS characterization, along with Monte Carlo simulations were used to understand the rate limiting reactions at play and infer the role of Al. We show that Al yields a slower matrix dissolution in dilute conditions. However, it slows down he formation and the maturation of the passivating gel and favors alteration by partial hydrolysis of Si and Al entities followed by in-situ reorganization/relaxation into a porous network. Unexpectedly, CJ1 experienced both interfacial dissolution/reprecipitation and partial hydrolysis followed by in situ reorganization of the silicate network during the course of a single experiment. This study offers a unified concept that can pave the way for the future development of a predictive kinetic model based on a detailed description of bond breaking and bond forming as a function of glass composition and alteration conditions.

Gin, Stephane↗
DOE OSTI2020

Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide

The nitrogen K-edge resonant inelastic X-ray scattering (RIXS) map of nitric oxide (NO) has been measured and simulated to provide a detailed analysis of the observed features. High-resolution experimental RIXS maps were collected using an in situ gas flow cell and a high-transmission soft X-ray spectrometer. Accurate descriptions of the ground, excited, and core-excited states are based upon restricted active space self-consistent-field calculations using second order multiconfigurational perturbation theory. The nitrogen K-edge RIXS map of NO shows a range of features that can be assigned to intermediate states arising from 1s → π* and 1s → Rydberg excitations; additional bands are attributed to doubly excited intermediate states comprising 1s → π* and π → π* excitations. These results provide a detailed picture of RIXS for an open-shell molecule and an extensive description of the core-excited electronic structure of NO, an important molecule in many chemical and biological processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Elucidating the Mechanism of Helium Evaporation from Liquid Water

Here, we investigate the evaporation of trace amounts of helium solvated in liquid water using molecular dynamics simulations and theory. Consistent with experimental observations, we find a super-Maxwellian distribution of kinetic energies of evaporated helium. This excess of kinetic energy over typical thermal expectations is explained by an effective continuum theory of evaporation based on a Fokker–Planck equation, parametrized molecularly by a potential of mean force and position-dependent friction. Using this description, we find that helium evaporation is strongly influenced by the friction near the interface, which is anomalously small near the Gibbs dividing surface due to the ability of the liquid–vapor interface to deform around the gas particle. Our reduced description provides a mechanistic interpretation of trace gas evaporation as the motion of an underdamped particle in a potential subject to a viscous environment that varies rapidly across the air–water interface. From it we predict the temperature dependence of the excess kinetic energy of evaporation, which is yet to be measured.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Quantification of Dispersion for Weakly and Strongly Correlated Nanofillers in Polymer Nanocomposites

The dispersion of nanoparticles in viscous polymers is dictated by kinetics, interaction potentials between particles, and interfacial compatibility between the matrix and dispersed phases. It was previously proposed that an analogy can be made between thermally dispersed colloids and kinetically dispersed nanoparticles in viscous media when weak interactions exist between particles allowing for a mean-field description under the Ginzburg criterion such as for carbon black dispersed in polybutadiene elastomer. For these cases, the second virial coefficient can be used to quantify the quality of dispersion; additionally, the nanoscale network mesh size can be calculated, which is related to dynamic properties. However, this approach fails for nanoparticles with surface charges or other specific interactions that lead to correlations. Here, these correlated systems are investigated in the context of the mean-field systems in order to gain a comparative description of dispersion using the network mesh size and a derived virial coefficient. The physical origin of the structural parameters from the proposed model for these correlated systems is investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Design Rules for Open-Shell Molecular Wires: Insights from Correlated Many-Body Transport

Open-shell π-conjugated systems have emerged as promising molecular wires that can sustain unusually high low-bias conductance over tens of nanometers. However, predictive design rules remain limited because near-degeneracy and spin polarization give rise to correlated electronic states that are not reliably captured by standard density functional theory and Landauer transport descriptions. Here, we establish physically transparent design rules for long-range, weakly length-dependent charge transport based on the interplay between bond-length alternation and electron–electron interactions. Using a fully correlated transport framework that combines density matrix renormalization group calculations with nonequilibrium Green’s function embedding, we show that weak dimerization maintains spatially extended edge states, while moderate on-site interaction stabilizes open-shell character without excessively separating transport-relevant resonances. This balance yields zero-bias transmission that is largely insensitive to molecular length, providing a route to connect chemically tunable structure to correlated transport beyond mean-field descriptions.

Charge transport↗
DOE OSTI2021

A Minimal Information Set To Enable Verifiable Theoretical Battery Research

Batteries are an enabling technology for addressing sustainability through the electrification of various forms of transportation (1) and grid storage. (2) Batteries are truly multi-scale, multi-physics devices, and accordingly various theoretical descriptions exist to understand their behavior (3-5) ranging from atomistic details to techno-economic trends. As we explore advanced battery chemistries (6,7) or previously inaccessible aspects of existing ones, (8-10) new theories are required to drive decisions. (11-13) The decisions are influenced by the limitations of the underlying theory. Advanced theories used to understand battery phenomena are complicated and require substantial effort to reproduce. However, such constraints should not limit the insights from these theories. We can strive to make the theoretical research verifiable such that any battery stakeholder can assess the veracity of new theories, sophisticated simulations or elaborate analyses. We distinguish verifiability, which amounts to “Can I trust the results, conclusions and insights and identify the context where they are relevant?”, from reproducibility, which ensures “Would I get the same results if I followed the same steps?” With this motivation, we propose a checklist to guide future reports of theoretical battery research in Table 1. We hereafter discuss our thoughts leading to this and how it helps to consistently document necessary details while allowing complete freedom for creativity of individual researchers. Given the differences between experimental and theoretical studies, the proposed checklist differs from its experimental counterparts. (14,15) This checklist covers all flavors of theoretical battery research, ranging from atomic/molecular calculations (16-19) to mesoscale (20,21) and continuum-scale interactions, (9,22) and techno-economic analysis. (23,24) Finally, as more and more experimental studies analyze raw data, (25) we feel this checklist would be broadly relevant.

25 ENERGY STORAGE↗