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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Observation of quantum effects on radiation reaction in strong fields

Radiation reaction, the force experienced by an accelerated charge due to radiation emission, has long been the subject of extensive theoretical and experimental research. Experimental verification of a quantum, strong-field description of radiation reaction is fundamentally important, and has wide-ranging implications for astrophysics, laser-driven particle acceleration, next-generation particle colliders and inverse-Compton photon sources for medical and industrial applications. However, the difficulty of accessing regimes where strong field and quantum effects dominate inhibited previous efforts to observe quantum radiation reaction in charged particle dynamics with high significance. We report the first high significance (> 5σ) observation of strong-field radiation reaction on electron spectra where quantum effects are substantial. We obtain the first, quantitative, strong evidence favouring the quantum-continuous and quantum-stochastic models over the classical model; the quantum models perform comparably. The lower electron energy losses predicted by the quantum models accounts for their improved performance. Model comparison was performed using a novel Bayesian framework which has widespread utility for laser-particle collision experiments, including those utilising conventional accelerators, where some collision parameters cannot be measured directly.

Los, Eva E. [Imperial College London (United Kingd↗
DOE OSTI2021

Thermal Energy Transport in Oxide Nuclear Fuel

To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge as a result of both computational and experimental complexities. Here we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO 2 ), and one advanced fuel candidate material, thorium dioxide (ThO 2 ). In both materials, heat is carried by lattice waves or phonons. Crystalline defects caused by fission events effectively scatter phonons and lead to a degradation in fuel performance over time. Bolstered by new computational and experimental tools, researchers are now developing the foundational work necessary to accurately model and ultimately control thermal transport in advanced nuclear fuels. We begin by reviewing research aimed at understanding thermal transport in perfect single crystals. The absence of defects enables studies that focus on the fundamental aspects of phonon transport. Next, we review research that targets defect generation and evolution. Here the focus is on ion irradiation studies used as surrogates for damage caused by fission products. We end this review with a discussion of modeling and experimental efforts directed at predicting and validating mesoscale thermal transport in the presence of irradiation defects. While efforts in these research areas have been robust, challenging work remains in developing holistic tools to capture and predict thermal energy transport across widely varying environmental conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Nitrate Reduction Modeling under Acidic Conditions with Late Transition Metals

The electrochemical reduction of nitrate (NO 3 R) to ammonia is a bold yet conceivable way of producing ammonia using renewable electricity. However, serious challenges remain in finding optimal electrocatalysts for the process. An atomistic understanding of the surface energetics behind the NO 3 R is needed in order to design an efficient catalyst. Herein, we combine energetics from density functional theory and microkinetic modeling to demonstrate how surface descriptors can help simplify the search for efficient NO 3 R electrocatalysts. We illustrate the strong correlations between transition-state energetics and O* binding energies for adsorbed nitrate and nitrite on transition metals. For intermediates from NO* and beyond, we compare the benefits of using either the N* or H* binding energies to predict reduction onset potentials. These insights enable us to develop a simple microkinetic model that elucidates the surface coverages of intermediates and the product selectivity of NO 3 R across a range of potentials and transition metals. As a result, we show that the model adequately corroborates with quasi-steady-state rates observed experimentally.

ammonia↗
NASA NTRS2015

Global Ocean Evaporation: How Well Can We Estimate Interannual to Decadal Variability?

Evaporation from the world's oceans constitutes the largest component of the global water balance. It is important not only as the ultimate source of moisture that is tied to the radiative processes determining Earth's energy balance but also to freshwater availability over land, governing habitability of the planet. Here we focus on variability of ocean evaporation on scales from interannual to decadal by appealing to three sources of data: the new MERRA-2 (Modern-Era Retrospective analysis for Research and Applications -2); climate models run with historical sea-surface temperatures, ice and atmospheric constituents (so-called AMIP experiments); and state-of-the-art satellite retrievals from the Seaflux and HOAPS (Hamburg Ocean-Atmosphere Parameters and Fluxes from Satellite) projects. Each of these sources has distinct advantages as well as drawbacks. MERRA-2, like other reanalyses, synthesizes evaporation estimates consistent with observationally constrained physical and dynamical models-but data stream discontinuities are a major problem for interpreting multi-decadal records. The climate models used in data assimilation can also be run with lesser constraints such as with SSTs and sea-ice (i.e. AMIPs) or with additional, minimal observations of surface pressure and marine observations that have longer and less fragmentary observational records. We use the new ERA-20C reanalysis produced by ECMWF embodying the latter methodology. Still, the model physics biases in climate models and the lack of a predicted surface energy balance are of concern. Satellite retrievals and comparisons to ship-based measurements offer the most observationally-based estimates, but sensor inter-calibration, algorithm retrieval assumptions, and short records are dominant issues. Our strategy depends on maximizing the advantages of these combined records. The primary diagnostic tool used here is an analysis of bulk aerodynamic computations produced by these sources and uses a first-order Taylor series analysis of wind speed, SST, near-surface stability and relative humidity variations around climatology to gauge the importance of these components. We find that the MERRA-2 evaporation record is strongly influenced by the availability of wind speed and humidity from passive microwave imagers beginning in the late 1980s as well as by the SST record. The trend over the period 1980 to present is nearly 10%. AMIP or the ERA-20C trends are much smaller. We find that ENSO-related signals involving both wind speed and thermodynamic variability remain the primary signal in the latter and are confirmed by satellite retrievals. We present uncertainty estimates based on the various data sources and discuss the implications for GEWEX water and energy budget science challenges.

Robertson, Franklin R.↗
NASA NTRS2022

Impact of the Arctic Oscillation from March on summertime sea ice

Current understanding of the cold season Arctic oscillation (AO) impact on the summertime sea ice is revisited in this study by analyzing the role from each month. Earlier studies examined the prolonged AO impact using a smooth average over 1–2 seasons (e.g. December–March, December–April, March–May), ignoring large month-to-month AO variability. This study finds that the March AO is most influential on the summertime sea ice loss. First, the March AO is most highly negative-correlated with the AO in summer. Secondly, surface energy budget, sea level pressure, and low-tropospheric circulation exhibit that their time-lagged responses to the positive (negative) phase of the March AO grow with time, transitioning to the patterns associated with the negative (positive) phase of the AO that induces sea ice decrease (increase) in summer. Time evolution of the surface energy budget explains the growth of the sea ice concentration anomaly in summer, and a warming-to-cooling transition in October. The regional difference in sea ice anomaly distribution can be also explained by circulation and surface energy budget patterns. The sea ice concentration along the pan-Arctic including the Laptev, East Siberian, Chukchi, and Beaufort Sea decreases (increases) in summer in response to the positive (negative) phase of the March AO, while the sea ice to the northeast of Greenland increases (decreases). This sea ice response is better represented by the March AO than by the seasonally averaged winter AO, suggesting that the March AO can play more significant role. This study also finds that the sea ice decrease in response to the positive AO is distinctively smaller in the 20th century than in the 21st century, along with the opposite sea ice response over the Canada Basin due to circulation difference between the two periods.

Arctic Oscillation↗
DOE OSTI2020

Metastability and Long-Term Degradation in CIGS Devices: Effect of Alkali Treatments, Back Contact and Emitter Layers

Thin-film solar cell technologies often suffer from metastable and long-term performance degradation, which may or may not be reversible. The presence of the transient or degradation issues pose challenges for energy-yield prediction in the field for these technologies. Cu(In,Ga)(S,Se) 2 solar cells are a promising thin-film technology, however, the underlying mechanisms of instability in these devices are not well understood. The most common mechanism of metastability in CIGS solar cells has been speculated to be the configuration changes of (VSe-VCu) divacancy complex. However, the role of metastability in light soaking behavior and the effect of alkali treatments and buffer layers is not understood. The goal of the current project is to understand the effect of alkali treatments and buffer materials on metastability and light soaking behavior and develop a device model to simulate experimental results. Input parameters are taken from literature or derived from first-principle calculations, and are fine-tuned through validation experiments.

14 SOLAR ENERGY↗
NASA NTRS2016

Photospheric Current Spikes and Their Possible Association with Flares - Results from an HMI Data Driven Model

A data driven, near photospheric magnetohydrodynamic model predicts spikes in the horizontal current density, and associated resistive heating rate per unit volume Q. The spikes appear as increases by orders of magnitude above background values in neutral line regions (NLRs) of active regions (ARs). The largest spikes typically occur a few hours to a few days prior to M or X flares. The spikes correspond to large vertical derivatives of the horizontal magnetic field. The model takes as input the photospheric magnetic field observed by the Helioseismic & Magnetic Imager (HMI) on the Solar Dynamics Observatory (SDO) satellite. This 2.5 D field is used to determine an analytic expression for a 3 D magnetic field, from which the current density, vector potential, and electric field are computed in every AR pixel for 14 ARs. The field is not assumed to be force-free. The spurious 6, 12, and 24 hour Doppler periods due to SDO orbital motion are filtered out of the time series of the HMI magnetic field for each pixel using a band pass filter. The subset of spikes analyzed at the pixel level are found to occur on HMI and granulation scales of 1 arcsec and 12 minutes. Spikes are found in ARs with and without M or X flares, and outside as well as inside NLRs, but the largest spikes are localized in the NLRs of ARs with M or X flares. The energy to drive the heating associated with the largest current spikes comes from bulk flow kinetic energy, not the electromagnetic field, and the current density is highly non-force free. The results suggest that, in combination with the model, HMI is revealing strong, convection driven, non-force free heating events on granulation scales, and that it is plausible these events are correlated with subsequent M or X flares. More and longer time series need to be analyzed to determine if such a correlation exists. Above an AR dependent threshold value of Q, the number of events N(Q) with heating rates greater than or equal to Q obeys a scale invariant power law distribution for each AR given by N(Q) varies Q(sup -s), where 0.40 less than or equal to S less than or equal to 0.53, with a mean and standard deviation across the 14 ARs of 0.47 and 0.045, showing there is little variation of S from one AR to another. These properties of N(Q) are in close agreement with those of the distribution N(E) for the total energy E of solar flares, determined from observations to be N(E) = constant x E(sup -alpha). From observations of nanoflares in the 0.7 to 4 MK range, and from observations of flares in hard X-rays, it is found that 0.51 less than or equal to alpha less than or equal to 0.57, and 0.4 less than or equal to alpha less than or equal to 0.6, respectively (Crosby et al. 1993, Sol. Phys., 143, 275; Aschwanden & Parnell 2002, ApJ, 572, 1048). Observations also show that, as is found here for the exponent S, there is little variation of alpha with AR (Wheatland 2000, ApJ, 532, 1209), indicating N(E) and N(Q) are largely independent of individual properties of ARs such as area, total magnetic flux, and distribution of current density (i.e. non-potentiality). Therefore the power law scaling of the photospheric heating rate Q computed here on granulation scales is essentially identical to that found for coronal observations of flare energies on scales 1-2 orders of magnitude larger. This suggests the physical mechanisms that cause Q and coronal flares are closely related. It seems likely that Q is the signature of a magnetic reconnection process in an energy range and volume orders of magnitude smaller than those of flares. In this context, at least the larger spikes in Q might be signatures of UV photospheric or lower chromospheric bombs in which plasma is heated to temperatures approximately 10(exp -5) K (Peter et al. 2014, Science 346, 1255726; Judge 2015, ApJ, 808, 116). In addition, lattice based avalanche simulations of flare energy release predict 0.4 less than or equal to alpha less than or equal to 0.5, while analytic, fractal-diffusive self-organized criticality models predict 0.4 less than or equal to alpha less than or equal to 0.67, in excellent agreement with observations, and the results presented here (Aschwanden & Parnell 2002, ApJ, 572, 1048; Aschwanden 2012, A&A, 539, A2; Aschwanden 2013, in "Self Organized Criticality Systems"; Aschwanden et al. 2016, SSR, 198, 47).

Goodman, Michael↗
DOE OSTI2023

Dynamic Thermal Performance Analysis of PCM Products Used for Energy Efficiency and Internal Climate Control in Buildings

PCMs are attractive for the future generation of buildings, where energy efficiency targets and thermal comfort expectations are increasingly prioritized. Experimental analysis of local thermal processes in these dynamic components and whole-building energy consumption predictions are essential for the proper implementation of PCMs in buildings. This paper discusses the experimental analysis of the thermophysical characteristics of both a latent heat storage material (PCM) and a product containing this PCM. The prototype product under investigation is a panelized PCM technology containing inorganic, salt-hydrate-based PCM. The thermal analysis includes studies of melting and freezing temperatures, enthalpy changes during phase change processes, nucleation intensity, sub-cooling effects, and PCM stability. The PCM’s stability is also investigated, as is the ability of PCM products to control local temperatures and peak load transmission times. Two inorganic PCM formulations based on calcium chloride hexahydrate (CaCl 2 .6H 2 O) were prepared and tested in laboratory conditions. Material-scale testing results were compared with outcomes from the system-scale analysis, using both laboratory test methods as well as field exposure in test huts. This work demonstrates that PCM technologies used in buildings can effectively control both the magnitude of thermal storage capacity as well as the time of the peak thermal load. It was found that commonly used material-scale testing methods may not always be beneficial in assessing the dynamic thermal performance characteristics of building technologies containing PCMs.

42 ENGINEERING↗
DOE OSTI2025

Large-scale experimental validation of thermochemical water-splitting oxides discovered by defect graph neural networks

Thermochemical water-splitting (TCH) based on 2-step thermal redox cycles in metal oxides is a promising approach to generating H 2 , but state-of-the-art (SOTA) CeO 2 has several practical limitations, which has motivated continued materials discovery efforts in this field. Here, in this study, we improve upon a SOTA defect graph neural network (dGNN) surrogate model's oxygen vacancy predictions and combine them with materials project phase diagrams to down-select and discover structurally diverse, experimentally known metal oxides whose TCH performance was previously unknown. Amongst twelve candidates selected based on our high-throughput screening and down-selection criteria, we achieved ∼80% accuracy in identifying materials with stable redox cycling and hydrogen production in stagnation flow reactor water-splitting experiments. Closer to 100% accuracy can be achieved if higher-accuracy, hybrid DFT-predicted vacancy formation energies were computed and used in lieu of the most uncertain dGNN-based screening predictions, as they correct false positives to true negatives. Notably, two discovered candidates, Sr 3 PrMn 2 O 8 and Ba 2 Fe 2 O 5 , display hydrogen yields greater than CeO 2 under specific redox conditions. In conclusion, these results demonstrate our ability to computationally predict and experimentally validate promising candidate TCH materials that have the potential to compete with CeO 2 .

08 HYDROGEN↗
DOE OSTI2023

Dynamic Motions of Topological Defects in Nematic Liquid Crystals under Spatial Confinement

Abstract Topological defects (TDs) have become a sensational topic due to their significant influence on the unusual optical and physiochemical characteristics of the material. To facilitate their application across a wide range of disciplines it is desirable to analyze and gain fundamental understanding of TDs in both equilibrium and nonequilibrium systems. Liquid crystals (LCs) are considered an ideal system for study given the direct visualization of TDs and a straightforward analyzation process. In addition to the equilibrium morphology of LC TDs, it is also of great interest to track and control the formation and annihilation of defects during thermodynamic processes. However, controlling the dynamic behavior of formed defects remains a challenge. Here, nematic LCs confined in a cell exhibiting surfaces with periodic anchoring conditions containing surface topography are relied on. The effects of patterned surface characteristics such as width, periodicity, and degree of curvature on defects dynamic motion, stabilization, and annihilation are explored. The computational experiments recapitulate the TDs transition path and provide free energy‐based predictions of critical distances for defect annihilation. Taken together, this simple approach offers a promising opportunity to control the dynamics of TDs in LCs through chemical patterned surfaces with topography.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Accurate and efficient interatomic potentials are essential for molecular dynamics (MD) simulations of radiation damage, gas diffusion, and phase stability in complex ceramics such as LiAlO 2 , especially under extreme conditions relevant to tritium production. Here, we evaluate the performance of six machine-learned interatomic potentials (MLIPs), moment tensor potential (MTP), Gaussian approximation potential, deep potential (DeePMD), atomic cluster expansion (ACE), message-passing ACE (multilayer atomic cluster expansion (MACE) pretrained) and MACE (trained from-scratch), all trained on the same density functional theory dataset with inclusion of tritium. The MLIPs are benchmarked against traditional Buckingham and ReaxFF potentials in terms of energy accuracy, density predictions, thermal equilibration behavior, threshold displacement energy (E d ), tritium diffusivity, and computational cost. Among the models, MTP shows the best overall balance between efficiency and accuracy, with low force and energy errors and realistic E d values for Li and Al. The ACE and MACE (pretrained and trained from scratch) models exhibit high E d (>200 eV) and unphysical pair interactions. DeePMD underestimates Ed due to overly repulsive behavior even at equilibrium distances. All models over-estimate tritium diffusion but the pretrained MACE model behaves well during tritium-diffusion simulations up to 500 K, maintaining diffusivities in the physically consistent 10 −11 m 2 /s range. Finally, we quantify the computational cost of each potential in large-scale atomic/molecular massively parallel simulator, finding that only MTP is more efficient than traditional empirical potentials, while others are significantly more expensive. These findings explain the trade-offs between accuracy and computational cost in MLIP development and provide essential guidance for use in high-throughput radiation damage and gas diffusion simulations in nuclear ceramics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Correlated particle transport enables biological free energy transduction

Studies of biological transport frequently neglect the explicit statistical correlations among particle site occupancies (i.e., they use a mean-field approximation). Neglecting correlations sometimes captures biological function, even for out-of-equilibrium and interacting systems. Here, we show that neglecting correlations fails to describe free energy transduction, mistakenly predicting an abundance of slippage and energy dissipation, even for networks that are near reversible and lack interactions among particle sites. Interestingly, linear charge transport chains are well described without including correlations, even for networks that are driven and include site-site interactions typical of biological electron transfer chains. We examine three specific bioenergetic networks: a linear electron transfer chain (as found in bacterial nanowires), a near-reversible electron bifurcation network (as in complex III of respiration and other recently discovered structures), and a redox-coupled proton pump (as in complex IV of respiration).

bacterial nanowires↗
DOE OSTI2021

A deep learning interatomic potential developed for atomistic simulation of carbon materials

Interatomic potentials based on neural-network machine learning method have attracted considerable attention in recent years owing to their outstanding ability to balance the accuracy and efficiency in atomistic simulations. In this work, a neural-network potential (NNP) for carbon is generated to simulate the structural properties of various carbon structures. The potential is trained using a database consisting of crystalline and liquid structures obtained by the first-principles density functional theory (DFT) calculations. The developed potential accurately predicts the energies and forces in crystalline and liquid carbon structures, the energetic stability of defected graphene, and the structures of amorphous carbon as the function of density. As a result, the excellent accuracy and transferability of the NNP provide a promising tool for accurate atomistic simulations of various carbon materials with faster speed and much lower cost.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multisublattice cluster expansion study of short-range ordering in iron-substituted strontium titanate

Owing to the challenges in obtaining realistic atomic configurations in large chemical phase spaces, it is not straightforward to describe structure–property relations in materials exhibiting configurational disorder. One example is iron-substituted strontium titanate (SrTi 1–x Fe x O 3–d , STF), a promising perovskite-derivative cathode material in solid oxide fuel cells that exhibits full solid solubility 0 ≤ x ≤ 1 and a tendency to exhibit short-range order. Here we demonstrate a multisublattice cluster expansion (CE) framework and apply it to STF across the full composition range. The CE approach is distinct from more traditional CE formulations in that clusters are defined explicitly by the chemical species distributed among multiple sublattices, rather than via cluster functions of occupation variables with decoration. The modified CE approach makes it easy to distinguish meaningful chemical interactions that are harder to extract from conventional CE, since for the latter chemical identity in a cluster is expressed as a product of site occupations. The least absolute shrinkage and selection operator (LASSO) is implemented as a regression analysis tool to select key clusters and avoid overfitting. We demonstrate this formulation on STF, and show that it can accurately predict configurational energies in comparison to conventional CE. From the key clusters, we identify that short-range ordering between substitutional Fe and oxygen vacancies (V O ) results in the formation of Fe–VO strings. In addition, we consider the stability of STF through CE-based Monte Carlo (MC) simulations and confirm the presence of superstructures that were previously observed in transmission electron microscopy. In this work, analysis of atomic configurations from MC samples reveals variations in the oxidation state of Fe atoms, which can be explained by the ordering tendency of Fe and V O . The cluster description and selection formalism described here may be applied to other disordered multisublattice systems for accurate and efficient material modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prediction of neutron production and energy spectrum by the inverse kinematic reaction between an incident 7 Li 3+ beam and a proton target in PHITS

A neutron source using the inverse kinematic reaction between lithium and proton, p( 7 Li, n) 7 Be, achieves forward-directed neutrons, potentially enhancing neutron yield in the forward direction. Despite the advantage, no evaluated-cross-section data for this reaction can be used in Monte Carlo simulation codes, such as PHITS. To solve this problem, this study aims to evaluate the applicability of the user-defined cross-section data, Frag data, for p ( 7 Li, n) 7 Be in PHITS. The simulations reproduced collisions between 7 Li 3+ ions and polypropylene targets. The Frag data was edited based on the JENDL-5 by utilizing the two-body collision kinematics. The neutron yield and angular distribution were investigated in the simulation. As a result, the forward neutron convergence with a reasonable neutron yield and energy spectrum was observed. The expected neutron yield in the forward 1-steradian area is 2.46 × 10 10 n/s when lithium-ion energy and current are 16.45 MeV and 0.1 mA.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Cation-Dependent Multielectron Kinetics of Metal Oxide Splitting

We report direct electrolytic extraction of metals from metal oxides is a promising process for the sustainable production of metals. In this work, we elucidate the inherent thermodynamic driving forces behind the reduction of metal oxides to metals (M-OER). It is shown that the thermodynamics of M-OER can be systematically tuned via the interactions of oxygen with the participating metal cations as a function of metal–oxygen covalency, oxygen–oxygen covalency, and metal–oxygen ionicity. We screen both group 1 elements and metals that are able to exist in the +2 oxidation state for M-OER thermodynamics. Li, Fe, and Co are identified as having low thermodynamic overpotentials for electrolytic extraction from their metal oxides due to interactions between oxygen and these metals being neither too strong (covalent) nor too weak (ionic). We further show that the bulk formation energies are predictive of M-OER reaction energetics on surfaces by developing unified design principles for tuning the thermodynamics of these reduction reactions both in bulk oxides and on surfaces.

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

A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons

We introduce a multireference selected quantum Krylov (MRSQK) algorithm suitable for quantum simulation of many-body problems. MRSQK is a low-cost alternative to the quantum phase estimation algorithm that generates a target state as a linear combination of non-orthogonal Krylov basis states. This basis is constructed from a set of reference states via real-time evolution; thus, avoiding the numerical optimization of parameters. An efficient algorithm for the evaluation of the off-diagonal matrix elements of the overlap and Hamiltonian matrices is discussed and a selection procedure is introduced to identify a basis of orthogonal references that ameliorates the linear dependency problem. Preliminary benchmarks on linear H 6 , H 8 , and BeH 2 indicate that MRSQK can predict the energy of these systems accurately using very compact Krylov bases.

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

A Quantum Mechanical Study of Quartz (101) Interfacial Boundaries

Density functional theory (DFT) calculations were performed on periodic and molecular models to explore the energetics of bonding modes at quartz–quartz interfaces, common grain contacts in sandstones. Four interface types were modeled: H 2 O-mediated, silanol H-bond mediated, O–O peroxide bonds, and siloxane bonds. Each type of interface may exist in the subsurface of the Earth, depending upon water activity, temperature, and pressure, as interfacial structures are stable within DFT molecular dynamics simulations up to 473 K. The results predict interfacial energies SiOSi > SiOOSi > SiOH-6H 2 O > 2SiOH, as expected based on similar bond strengths in other systems. The proposed SiOOSi interface is not generally accounted for in chemomechanical models but could be important in sandstones at depth in the Earth. The implications for intergrain fracturing and H2 generation are discussed.

Hydrogen↗