Search NASA⌕ Search

SEARCH · Search NASA

Results for “Conditional”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Free-spray characteristics and spray-wall interactions of methanol on a gasoline direct injector under flash-boiling and non-flash-boiling conditions

Methanol is considered a promising alternative fuel for internal combustion engines (ICEs) due to its high-octane number, fast laminar flame speed, and elevated latent heat of vaporization, all of which support higher compression ratios and improved thermal efficiency. However, its substantial latent heat of vaporization also poses cold-start challenges, such as misfire and fuel film deposition. This study aims to investigate methanol spray morphology and spray-wall interaction using the Spray M injector from the Engine Combustion Network within a constant-pressure flow vessel. A recently developed unified numerical framework capable of modeling both flash and non-flash boiling sprays is validated against experimental liquid volume fraction data acquired via 3-D computed tomography. Here, the results reveal that flash boiling significantly alters the spray morphology, leading to smaller droplets and spray collapse due to enhanced air-entrainment-induced turbulence. Quantitative agreement between experiments and simulations confirms this behavior. Coupled 0-D equilibrium and 3-D computational fluid dynamics analyses show that flash boiling accelerates evaporation and reduces fuel residence time, while non-flash conditions maintain a persistent liquid core more susceptible to wall wetting. Wall temperature diagnostics reveal that spray collapse alters heat transfer patterns by shifting cooling effects. Mixture fraction analysis indicates that evaporation is primarily governed by shear-layer turbulence, though deviations from adiabatic equilibrium mixing emerge under low-turbulence conditions. Finally, increasing fuel, ambient, and wall temperatures reduces wall wetting and film thickness, mitigating cold-start risks. These findings enhance the understanding of methanol sprays’ behavior and support its adoption as a viable, alternative fuel for ICEs.

Engine Combustion Network↗
DOE OSTI2025

Improving the prediction of daily reservoir releases over the CONUS using conditioned LSTM

Reservoirs play a vital role in regulating streamflow timing and variability for hydroelectricity, flood control, water supply, irrigation, and recreation. Despite their importance, many reservoirs lack comprehensive operational guidelines, making their management complex due to conflicting operational objectives. Hence traditional policy-based reservoir models often fail to capture real-world conditions accurately and they depend on perfect streamflow predictions, which are not always available. In contrast, data-driven models like Long Short-Term Memory (LSTM) networks offer a robust alternative. This study introduces an approach that integrates reservoir characteristics—such as main use, climate, and maximum capacity—into the LSTM model to enhance reservoir release predictions. Using data from nearly 200 reservoirs in the contiguous United States (CONUS), our conditioned LSTM model (LSTM_cond) was compared with both the vanila LSTM and a traditional policy-based approach. Furthermore, our results show that while both LSTM_cond and LSTM perfoms better than the policy-based approach, LSTM_cond consistently outperforms LSTM for hydroelectric, water supply, irrigation, and recreation reservoirs. The KGE median values for LSTM_cond for out-sample reservoirs are 0.764, 0.565, 0.821, and 0.779, respectively, for the aforementioned reservoir types, which are consistently higher that the corresponding KGE values of 0.737, 0.413, 0.775, and 0.713 of LSTM, demonstrating its advantages in improving generalizability.

CONUS↗
DOE OSTI2026

Identifying microstructures susceptible to pulverization in commercially irradiated high burnup UO2 under LOCA conditions

High burnup fuel fragmentation (HBFF) has been a concern in the nuclear industry for many years. When UO2 reaches and exceeds pellet average burnups around 55 GWd/tU, microstructural changes in the fuel pellet begin to occur that render the pellet susceptible to fine fragmentation under loss-of-coolant accident (LOCA) conditions. During a LOCA event, the cladding balloons and bursts, potentially releasing part of these fine fuel fragments into the reactor pressure vessel. This process is known as fuel fragmentation, relocation, and dispersal (FFRD). Presently, the US nuclear industry is developing a safety basis for FFRD with the goal of increasing burnups and pressurized water reactor cycle lengths. Increased cycle lengths would push the burnup limits of the fuel rods past the known threshold for HBFF susceptibility. In this work, the microstructural impact on HBFF was investigated by comparing the microstructures of as-irradiated rod segments to their post-LOCA tested counterparts. This investigation found that varied operational histories result in different microstructural evolutions across the pellet radius, which impacts the fragmentation behavior and radial location of the fragmentation. It is noted that regions with a high bubble density and a high density of grain boundaries fragment under LOCA-relevant conditions. In addition to the fragmentation that has been previously reported at the periphery of the fuel, fragmentation was also noted in the dark zone toward the fuel center. Analysis of the power histories of the fuel samples suggests that the dark zone forms in the central regions of the pellet between temperatures of approximately 740 and 960 °C.

McKinney, Casey [ORNL] (ORCID:0000000335383614)↗
DOE OSTI2024

Integrated modeling of boron powder injection for real-time plasma-facing component conditioning

An integrated modeling framework for investigating the application of solid boron (B) powder injection for real-time surface conditioning of plasma-facing components (PFCs) in tokamak environments is presented. Utilizing the DIII-D impurity powder dropper (IPD) setup, this study simulates B powder injection scenarios ranging from milligrams to tens of milligrams per second, corresponding to boron flux rates of 10 20 –10 21 B/s in standard L-mode conditions. The comprehensive modeling approach combines EMC3-EIRENE for simulating the deuterium plasma background and the Dust Injection Simulator (DIS) for the ablation and transport of the boron powder particles. EMC3 trace impurity fluid modeling results show substantial boron transport to the inboard lower divertor, predominantly influenced by the main ion plasma flow. The dependency on powder particle size (5-250 µm) was found to be insignificant for the scenario considered. The effects of erosion and redeposition were considered to reconcile the discrepancies with experimental observations, which saw substantial deposition on the outer divertor plasma-facing components. For this purpose, the WallDYN3D code was updated to include boron sources within the plasma domain and integrated into the modeling framework. The mixed-material migration modeling shows evolving boron deposition patterns, suggesting the formation of mixed B-C layers or predominantly B coverage depending on the powder mass flow rate. While the modeling outcomes at lower B injection rates tend to align with DIII-D experimental observations, the prediction of near-pure boron layers at higher rates has yet to be experimentally verified in the carbon environment of the DIII-D tokamak. The extensive reach of boron layers found in the modeling suggests the need for modeling that encompasses the entire wall geometry for more accurate experimental correlations. This integrated approach sets a precedent for analyzing and applying real-time in-situ boron coating techniques in advanced tokamak scenarios, potentially extendable to ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Finite-volume quantization condition from the N/D representation

We propose a new model-independent method for determining hadronic resonances from lattice QCD. The formalism is derived from the general principles of unitarity and analyticity, as encoded in the N/D representation of a partial-wave two-body amplitude. The associated quantization condition relates the finite-volume spectrum to the infinite-volume numerator $\mathscr{N}$, used to reconstruct the scattering amplitude from dispersive relations. Unlike the original Lüscher condition, this new formalism is valid for energies coinciding with the left-hand cuts from arbitrary one- and multiparticle exchanges.

Dawid, Sebastian M. [Univ. of Washington, Seattle,↗
DOE OSTI2025

Implications of a weakening N = 126 shell closure away from stability for r -process astrophysical conditions

The formation of the third r-process abundance peak near A ∼ 195 is highly sensitive to both nuclear structure far from stability and the astrophysical conditions that produce the heaviest elements. In particular, the N = 126 shell closure plays a crucial role in shaping this peak. Experimental data hints that the shell weakens as proton number departs from Z = 82, a trend largely missed by global mass models. To investigate its impact on r-process nucleosynthesis, we employ both standard global models with strong closures and modified Duflo-Zuker (DZ) models that reproduce the weakening, combined with three sets of β − -decay rates. Strong shell closures generate sharply peaked abundances, whereas weakened closures consistent with the experimental trend produce broader, flatter patterns. Accurately reproducing the solar third peak under weakened shell strength requires sufficiently neutron-rich conditions that significant fission occurs, and slower decay rates. These results demonstrate that a weakening N = 126 shell closure away from stability imposes significant constraints on the astrophysical environments of the r-process and underscores the need for precise mass measurements and improved characterization of β − -decay properties in this region.

N = 126 closed shells↗
DOE OSTI2025

Characterization of wind conditions and impact on wind loading at an operational parabolic trough concentrating solar power plant using LiDAR observations

Wind loading is a major factor influencing the structural design costs of Concentrating Solar Power (CSP) collector systems, including heliostats and parabolic troughs. Traditionally, these designs have been based on wind-tunnel data, which often fail to accurately represent the dynamic effects experienced at full scale. This study presents a first-of-its-kind experimental characterization of wind conditions within an operational parabolic-trough CSP power plant focusing specifically on using lidar observations. The lidar observations give a unique opportunity to provide insights into wind flow conditions deep within the trough arrays. Our results suggest that (1) after being blocked by the first few rows, the wind speed above the troughs recovers to 73% of its inflow magnitude as it flows further over the trough field due to enhanced turbulent mixing and (2) due to the wind speed recovery, troughs in the interior field will likely experience higher shear-induced turning moments compared those at the front. The conclusions from this work stress the importance of better understanding the wind patterns and interior wind loads when designing solar collectors and highlights the need for more interior load measurements in the future field campaigns.

17 WIND ENERGY↗
DOE OSTI2026

Wind Conditions for Solar Energy Facility Design Based on Field Measurements at Nevada Solar One

This study characterises near-surface wind conditions at the Nevada Solar One (NSO) concentrated solar power plant using two years of measurements from a 15-m mast located 30 m west of the solar arrays. The surrounding terrain is fairly flat within 3 km, but nearby solar photovoltaic (PV) and concentrated solar power (CSP) installations introduce strong directional wind inhomogeneity, which motivates a sector-based analysis that distinguishes undisturbed inflow from waked flow. The analysis uses data from three sonic anemometers to assess whether turbulence in the surface layer can be represented as Gaussian and whether standard surface-layer scaling remains valid below 10 m height. The roughness length and displacement height are estimated for twelve directional sectors under near-neutral wind conditions, and all three velocity components show departures from Gaussian behaviour. Spectral analysis indicates that the turbulence contains low-frequency fluctuations with amplitudes higher than those predicted by standard models such as the Kaimal model or the Simiu and Scanlan model. The study introduces a new turbulence spectral model based on the eddy-surface-layer framework to better represent near-surface wind turbulence. The analysis further quantifies the influence of the surrounding power plants on mean wind profiles, one-point spectra, and vertical coherence for all velocity components. The solar collector arrays located 30 m east of the mast significantly modify the turbulence structure, whereas PV installations situated a few hundred metres away have only a limited influence on the turbulence measured at the mast. These findings highlight the limitations of conventional turbulence models for near-surface wind over solar infrastructure and provide improved parameterisations to support the structural design. The implications for the structural response of parabolic troughs and PV modules to such turbulence remain uncertain and require further investigation.

14 SOLAR ENERGY↗
DOE OSTI2025

Optimizing energy yield of monolithic perovskite/silicon tandem solar cells in real-world Conditions: The impact of luminescent coupling

Efficient light management is key to maximizing power conversion efficiency (PCE) in monolithic perovskite/silicon tandem solar cells. Achieving peak efficiency requires closely matched current generation in all junctions, especially in integrated configurations. However, real-world conditions vary significantly due to factors such as sunlight spectrum, diffuse-to-direct sunlight ratio, angular distribution of light, subcell temperature coefficients, and ground reflection. This study introduces a comprehensive optical and device simulation to optimize perovskite/silicon tandem cells, considering experimental luminescent coupling (LC) efficiency and its dependence on working conditions, alongside variations in radiative recombination, effect of temperature on absorptivity spectra, and cloud cover. Our results show potential energy yield improvements of up to 1.4 % with LC, based on current perovskite radiative recombination records, and up to 4 % with direct bandgap materials. Although radiative recombination's dependence on excitation intensity reduces output power and requires thicker absorbers, LC compensates for these losses. LC also lowers the optimized bandgap for the perovskite top cell from 1.72 eV to 1.64–1.68 eV, or even lower in regions with redshifted irradiance. Additionally, optimization revealed that thinner silicon bottom cells require a higher perovskite top cell bandgap, impacting the balance between fabrication cost and cell stability.

14 SOLAR ENERGY↗
DOE OSTI2024

Improved Characterization of Soil Organic Matter by Integrating FT-ICR MS, Liquid Chromatography Tandem Mass Spectrometry, and Molecular Networking: A Case Study of Root Litter Decay under Drought Conditions

Understanding of how soil organic matter (SOM) chemistry is altered in a changing climate has advanced considerably; however, most SOM components remain unidentified, impeding the ability to characterize a major fraction of organic matter and predict what types of molecules, and from which sources, will persist in soil. Here we present a novel approach to better characterize SOM extracts by integrating information from three types of analyses, and we deploy this method to characterize decaying root-detritus soil microcosms subjected to either drought or normal conditions. To observe broad differences in composition, we employed direct infusion Fourier-transform ion cyclotron resonance mass spectrometry (DI-FT-ICR MS). We complemented this with liquid chromatography tandem mass spectrometry (LC-MS/MS) to identify components by library matching. Since libraries contain only a small fraction of SOM components, we also used fragment spectral cosine similarity scores to relate unknowns and library matches through molecular networks. This integrated approach allowed us to corroborate DI-FT-ICR MS molecular formulas using library matches, which included fungal metabolites and related polyphenolic compounds. We also inferred structures of unknowns from molecular networks and improved LC-MS/MS annotation rates from ~5 to 35% by considering DI-FT-ICR MS molecular formula assignments. Under drought conditions, we found greater relative amounts of lignin-like vs condensed aromatic polyphenol formulas and lower average nominal oxidation state of carbon, suggesting reduced decomposition of SOM and/or microbes under stress. Our integrated approach provides a framework for enhanced annotation of SOM components that is more comprehensive than performing individual data analyses in parallel.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Reactions of Studtite UO 4 ·4H 2 O in Alkali Hydroxides: Isolation of Single-Crystal Uranate Phases under Mild Hydrothermal Conditions

Uranyl peroxide complexes, particularly studtite (UO 4 ·4H 2 O), are important phases within the nuclear fuel cycle, forming through radiolysis-induced reactions on the surfaces of spent fuel and in waste environments. Studtite has been identified in Hanford’s irradiated fuel storage basins, Chornobyl’s corium lavas, and is anticipated on Fukushima’s fuel debris. While its formation and stability have been extensively studied, the reactivity of UO 4 ·4H 2 O in highly alkaline environments such as those encountered in high-level nuclear waste remains underexplored. These environments contain molar concentrations of [OH - ] and present a chemically dynamic and reactive environment where actinide behavior is not well understood. Reported here are investigations of uranium reactions in concentrated alkali hydroxides under mild hydrothermal conditions (<200 °C) that have resulted in the isolation of the alkali metal uranates Li 2 UO 4 , α-Na 2 UO 4 , γ-Na 2 U 2 O 7 , and K 2 U 2 O 7 . In contrast to conventional solid-state methods (>800 °C) that typically yield polycrystalline powders, our approach enables the isolation of these uranates as single crystals, allowing us to provide single-crystal structure solutions of certain uranates for the first time. Our findings match the results of high-level waste tank sampling, confirming that sodium diuranate (Na 2 U 2 O 7 ) is the most persistent uranium phase, potentially forming through reactions of uranyl peroxide intermediates with NaOH under radiolytic and highly alkaline conditions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

Effects of He-Ion Radiation on Solid-State Uranyl Nitrate Compounds under Dry and Hydrated Atmospheric Conditions

Radioactive decay of uranium (U) and its related daughter/fission products emit ionizing radiation, including γ (γ) rays and α (α) particles, that result in the formation of radical species and induce chemical reactivity in materials. While radioactivity is inherent to the chemistry of U there are limited studies that detail changes at an atomistic level. Here, this work describes the He-ion radiolysis of four solid-state U(VI) species: [UO 2 (NO 3 ) 2 ]·3(H 2 O) and M[UO 2 (NO 3 ) 3 ] (M = K + , Rb + , Cs + ). These materials were irradiated under different conditions (i.e. closed, open – Ar gas, or open – H 2 O-saturated Ar gas) to further evaluate the impact of water radiolysis on the chemical modification of these materials. Pre- and post-irradiation analyses were conducted using EPR, Raman, and ATR-IR spectroscopy on materials irradiated to 0, 5, 10, and 25 MGy. The results indicated the presence of nitrate radical (NO 3 • ) formation in all solid-state materials with similarities to those observed in γ-radiation studies. Irradiation of [UO 2 (NO 3 ) 2 ]·3(H 2 O) did not show evidence of reactive oxygen species bound to the U(VI) cation under inert conditions; however, surface reactivity was observed for samples irradiated in the H 2 O-saturated environment. Similar chemical changes were observed in the uranyl trinitrato compounds irradiated in the presence of H 2 O vapor and there were observed differences in the reactivity depending on the identity of the alkali cation.

38 - RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCL↗
DOE OSTI2025

Analysis of Degradation and Electrochemical Behavior of Lithium–Oxygen Batteries under Lean Electrolyte Conditions

Lithium-oxygen batteries have garnered much attention in the past decades due to their high energy density and active material abundancy. Decreasing the electrolyte volume is critical to achieving a high energy density for practical applications. Recent works have demonstrated a serious performance limitation at lower electrolyte fillings. Here, in this work, we study specifically the difference between flooded and lean electrolyte lithium-oxygen batteries by systematically tracing the source of performance degradation. We find that the key contributor to the decrease in performance under lean electrolyte conditions stems from the lithium metal anode rather than the cathode. Solid electrolyte interphase (SEI) compositionally appears to be the same from X-ray photoelectron spectroscopy but the coverage is less uniform, and impedance is much higher under lean electrolyte conditions. Such an effect likely produced the observed poorer cycle performance at 10 μL cm -2 (similar to 28% cathode's pore volume filled) vs 100 μL cm -2 (278% of cathode's pore volume) at a capacity of 1.0 mAh cm -2 (0.1 mAh cm -2 ) using an electrolyte composition of 1 M LiTFSI in TEGDME.

Córdoba, Daniel [Argonne National Laboratory (ANL)↗
DOE OSTI2026

Coarse-Grained Simulations of Polyrotaxane Hydrogels under Quiescent and Shear Conditions

Cyclodextrin-based polyrotaxanes (PR) form hydrogels in water through cyclodextrin (CD) aggregation and crystallization. These networks can break under shear flows, making them versatile platforms for extrusion-based 3D printing. To optimize the material properties of 3D-printed PR gels, a microscopic understanding of the structural evolution during 3D printing is necessary. Here, we employ coarse-grained (CG) simulations to reveal the PR assembly process at the molecular level. Our simulations reproduce the experimental crystal morphologies of PR at varying concentrations and chain lengths under quiescent conditions. Using nonequilibrium simulations, we show shear flow ruptures crystalline domain connectivity in PR gels and stacks the lamellae in the gradient direction, allowing the materials to flow during 3D printing. After the cessation of flow, the anisotropic crystal alignment and absence of available dangling PR diminish the intercrystal connectivity. The printed materials are therefore mechanically weaker than the pristine hydrogels, in agreement with experimental results. Nonetheless, by relating the microscopic structural evolution with viscoelastic properties of PR gels and solutions, we elucidate how flow conditions and sample composition affect the 3D printing performance of PR hydrogels.

Smith, Cameron D. [Dartmouth College, Hanover, NH ↗
DOE OSTI2026

Comparison of the Effects of Bipolar Membrane Preparation Conditions on the Mechanical Durability and Electrochemical Performance for Electrodialysis Applications

Bipolar membranes (BPMs) are enabling materials for electrochemical conversion technologies such as water electrolysis, fuel cells, CO 2 electrolysis, and electrodialysis (ED) for direct air/ocean capture of CO 2 . However, current BPM durability can suffer from chemical, mechanical, and performance degradation when operated at high current density (ion flux) and physical scale. Therefore, this limits its adoption in a wider applications space. BPMs have several known degradation mechanisms, including chemical breakdown of ion-exchange polymers, loss of junction adhesion, or physical breakdown due to shearing force and pressure swings in an electrodialysis cell. To assess the electrochemical stability and mechanical durability of BPMs under operational conditions, we investigated how fabrication conditions (including preconditioning, hot-pressing temperature and pressure, and catalyst loading) impact the adhesion of custom-made BPMs. T-peel studies were performed ex situ to quantify adhesive forces of BPMs, and bipolar membrane electrodialysis (BPMED) experiments were performed to assess the electrochemical performance of the corresponding BPMs. The results of this systematic comparison indicate that hydration and heated pressing create improved adhesion during the fabrication of BPMs, and BPMED testing shows that these fabrication techniques are not detrimental to the electrochemical performance of the BPMs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Off-Equilibrium Reactivity of Boron-Enriched Metal Diboride Surfaces in Electroreduction Conditions

Boron-based materials, featuring B-dependent reactivity and diverse phases, are emerging as promising catalyst systems. However, the catalytic mechanism on many borides remains poorly understood due to complex surface reconstructions under reaction conditions. Here, we investigate the MoB 2 surface in conditions of hydrogen evolution reaction in acidic media, using grand canonical global optimization, grand canonical density functional theory, ab initio molecular dynamics, free energy surface sampling, and an analytical model for electrochemical barrier evaluation. We propose a boron-enrichment strategy to tune the surface reactivity of the hexagonal face of MoB 2 . We reveal the dynamic nature of the B-enriched surface under H coverage and kinetic trapping of the system in the metastable regime with an extensive examination of the deactivation pathways. The metastable center B site on B-enriched surfaces, featuring buckled-up configuration and a usual relaxation effect, is found to be highly active toward HER via the Volmer–Heyrovsky mechanism. In conclusion, this work demonstrates how off-equilibrium behaviors can arise from the interplay between adsorbate coverage and surface reconstruction on a seemingly simple surface, and we present a theoretical framework and computational workflows to address these behaviors, along with other realistic complexities, in kinetics simulations.

Adsorption↗
DOE OSTI2026

Modulating Operational Conditions to Mitigate Deactivation in Formate Dehydrogenation on Pd Phases

In heterogeneous catalysis, poisoning by surface-bound intermediates poses a major barrier to sustained catalyst performance in (de)hydrogenation reactions. Formate/bicarbonate systems, as liquid organic hydrogen carriers (LOHCs), offer a CO 2 -integrated, low-temperature pathway for hydrogen storage and release, making them attractive for circular energy applications. However, their lower hydrogen density and susceptibility to catalyst deactivation limit their competitiveness compared to conventional LOHCs like methylcyclohexane. Here, this study investigates the mechanistic origins of formate (HCOO – ) dehydrogenation and associated deactivation on Pd interfaces. Using density functional theory (DFT) simulations, we show that under thermocatalytic conditions, strongly bound formate accumulates on the catalyst surface (Pd(111)), blocking active sites, raising activation barriers, and leading to progressive performance loss. Because formate adsorption involves charge transfer, we exploit its sensitivity to electronic structure by modulating the electrochemical potential of the catalyst. Our results reveal that hydrogen transfer from water and formate exhibits opposing potential dependencies, providing insights into the opposing driving forces behind both catalytic activity and poisoning. To further probe this phenomenon, we examine electrochemically induced phase transitions in Pd, focusing on PdO(100) and PdH(110), which are stable under oxidizing and reducing potentials, respectively, and demonstrate enhanced dehydrogenation activity between −0.4 and 0.2 V vs standard hydrogen electrode (SHE). Complementary thermal treatments help decouple kinetic and thermodynamic contributions to intermediate binding. These findings underscore the critical role of the catalyst phase and external stimuli in dictating poison-active site interactions and highlight phase engineering as a promising strategy to mitigate deactivation. This work offers mechanistic insights and design principles for developing more resilient and efficient catalysts for LOHC applications under realistic operating conditions.

Pd phase↗
DOE OSTI2026

Effects of Synthesis Conditions on the Structure and Conductivity of Hydrogen-Substituted Graphdiyne

This study investigates how synthesis conditions influence the structure and conductivity of hydrogen-substituted graphdiyne (HsGDY). By varying the reaction temperature and solvent, we find that small changes in conditions markedly affect triple-bond retention and electronic continuity. Solid-state 13 C NMR and Raman spectroscopy reveal that elevated temperatures drive alkyne loss and partial graphitization, with N,N-dimethylformamide (DMF) promoting faster degradation than pyridine. The resulting decline in alkyne content directly correlates with reduced conductivity, indicating that preserving conjugation is essential for charge transport. These findings clarify how the synthetic environment governs the structural and electronic evolution of graphdiyne frameworks, providing insight into the controlled preparation of conjugated carbon networks.

alkyne retention↗