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933 records · Page 44

Remote Sensing-Driven Hydrodynamic Modeling in Data-Scarce Regions: Integrating ICESat-2, Sentinel-2, SWOT and Re-analysis Models for Coastal Monitoring

Hydrodynamic models in coastal and estuarine systems are typically constrained by sparse bathymetry, boundary, and validation data, especially in regions where field campaigns are costly or impractical. Here we develop and test a fully satellite-driven framework for hydrodynamic modeling in South Africa’s Langebaan Lagoon without using any local in situ measurements. Bathymetry is derived by training multispectral Sentinel-2 reflectance against ICESat-2 ATL24 photon-derived depths using an XGBoost model optimized with Bayesian search. The final satellite-derived bathymetry reproduces independent ATL24 points with RMSE = 0.45 m and R 2 = 0.97. This bathymetry was used in a depth-averaged Delft3D Flexible Mesh model driven at the open boundary by TPXO tidal harmonics and by ERA5 winds. We validate modeled water surface elevation against 16 SWOT low-rate (250 m, unsmoothed) passes in 2023. SWOT–model comparisons yield an overall RMSE of 0.11 m and R 2 = 0.61, with typical point differences <0.10 m (∼7% of the 1.5 m tidal range), and showed consistent spatial gradients in water level from the offshore boundary, through Saldanha Bay, and into the lagoon. At the offshore boundary, TPXO and SWOT sea surface heights agree closely (R 2 = 0.86). A simple phase adjustment of ∼26,min between TPXO and SWOT lowers the RMSE from 0.18,m to 0.11,m, showing that phase offset accounts for some of the discrepancy, with additional errors likely linked to non-tidal signals. Our results demonstrate that combining passive optical, photon-counting LiDAR, radar interferometry, and global tidal/atmospheric models enables robust, transferrable hydrodynamic modeling in data-scarce coastal systems, offering a cost-effective pathway for monitoring.

ICESat-2

PERSIANN-Unet: A Global Deep Learning Framework for Near-Real-Time Precipitation Estimation Using Infrared Data

Access to high-quality, high-resolution, near-real-time precipitation data is essential for hydrological and meteorological research and disaster mitigation. Traditional tools such as rain gauges and radar networks, though effective, have limitations, including sparse coverage in remote areas and high operational costs. Satellite data, with its global coverage and high spatial and temporal resolutions, mitigates limitations in coverage. Satellite precipitation products like Hydro Estimator (HE), Integrated Multi-satellitE Retrievals for Global Precipitation Measurement (IMERG), and Precipitation Estimation from Remotely Sensed Information using Artificial Neural Networks (PERSIANN) utilize both geosynchronous thermal infrared (IR) and passive microwave (PMW) data in their operation. PMW sensors offer detailed atmospheric profiles but suffer from higher latency, whereas IR sensors provide lower latency but only capture cloud-top information. Despite this constraint, IR data remains attractive for low-latency precipitation estimation. Recent advances in deep learning, particularly convolutional neural networks (CNNs), have further improved satellite precipitation retrievals. This study introduces PERSIANN-Unet (PUnet or PERSIANN V3), a quasi-global algorithm covering 60°N–60°S that combines IR data, monthly climatology, and the UNet architecture to produce half-hourly precipitation estimates at 0.04° resolution. The product is evaluated against HE, IMERG, and PDIR-Now for 2022–2023. Results show that PUnet closely matches its training target, IMERG V07 Final, at the global scale, and performance is further evaluated against Stage IV as a reference over CONUS. Training PUnet on IMERG (2016–2021) leverages a high-quality, integrated PMW IR-gauge precipitation product while developing an IR-based framework not reliant on PMW availability. By operating on a single global image, PUnet avoids tile partitioning and blending steps, reducing edge discontinuities, and produces more spatially consistent precipitation fields across hemispheres.

Phu Nguyen

Boron Nitride-Driven Strengthening of Aluminum Composites via Friction Stir Processing

Friction stir welding and processing (FSW/P) has emerged as an effective solid-state joining technique for fabricating metal matrix composites (MMCs), offering improved mechanical properties through refined microstructural evolution. In this study, an aluminum-boron nitride nanoparticle (Al-BNNP) composite was synthesized via FSW, and its indentation-based mechanical properties were systematically evaluated. Microhardness mapping across the weld cross-section revealed a progressive increase in hardness toward the stir zone (SZ), attributed to severe plastic deformation, dynamic recrystallization (DRX), and the reinforcing effect of BNNPs. Profilometry-based indentation plastometry (PIP) inferred yield strength (YS) demonstrates a 47.8% increase compared to the base metal (BM) and a 75% improvement compared to FSP pure aluminum reported in literature. This enhancement is attributed to strengthening mechanisms, including grain boundary pinning, load transfer, and increased dislocation density. The strain rate sensitivity (SRS) measurements at the nanoscale demonstrated a substantial decrease in the SZ, correlated with ultrafine grain structures and strong BNNP-matrix interactions. Activation volume analysis revealed a significant reduction in the SZ, suggesting that dislocation motion is increasingly restricted by dislocation-dislocation and dislocation-particle interactions. These findings suggest that incorporating BNNPs in FSW/P enables tailoring the microstructure without thermal degradation of the secondary particles, thereby significantly enhancing the mechanical performance of aluminum composites, particularly for structural applications in aerospace and automotive industries.

Aluminum

An Accreting Supermassive Black Hole Buried in a Faint Dwarf Galaxy

Abstract In the last decade, there have been several discoveries of active galactic nuclei (AGN) in dwarf galaxies including an AGN in an ultracompact dwarf galaxy with a black hole mass >10 6 M ⊙ . However, finding a supermassive black hole (SMBH) in a dwarf low surface brightness (LSB) galaxy is rare. We report the discovery of a Seyfert type 2 class AGN that is associated with a nuclear SMBH of mass ∼6.5 × 10 6 M ⊙ in a dwarf LSB galaxy (μ 0,r > 23.8 mag arcsec −2 ) that we denote by MJ0818+2257. The galaxy was previously thought to be an outlying emission blob around the large spiral galaxy LEDA 1678924. In our current analysis, which includes the detection of the optical counterpart of MJ0818+2257, we study its ionized gas kinematics and find that the dynamical mass within the ionized gas disk is ∼5.3 × 10 9 M ⊙ . This is comparable to its stellar mass, which is ∼3 × 10 9 M ⊙ , and suggests that MJ0818+2257 is moderately dark matter dominated within the stellar disk. The SMBH-mass-to-galaxy-stellar-mass ratio isM BH /M(*) > 0.022, which is high compared to disk galaxies. Our detection of an SMBH in a bulgeless LSB dwarf galaxy raises questions about the growth of SMBHs in low-luminosity galaxies and suggests the possibility of detecting heavy seed black holes from early epochs in LSB dwarf galaxies in the low-redshift Universe.

Astronomy & Astrophysics

Cation-Diffusive Carbon Interlayers Stabilize Na Metal and Double the Current in Na-S Redox-Flow Batteries for Grid-Scale Energy Storage

The sodium-sulfur nonaqueous redox-flow batteries (Na-S NARFBs) using earth-abundant elements are highly attractive due to the low material cost and improved energy density for grid-scale energy storage. However, the low current performance, poor Na0/Na+ redox kinetics, and Na dendrite growth pose severe challenges. We introduce cation-diffusive layers (CDLs): thin and Na+ affinitive interlayers at the Na anode that direct Na+ transport and stabilize Na deposition. Benchmarking three archetypal materials—carbon paper (CP), glass microfiber paper (GF), and foam—across Na-Na and Na-Cu, and Na-S cells identifies CP as the optimum. CP reduces symmetric cell overpotential by more than 70%, achieves 98% Na plating-stripping efficiency, and doubles the Na-S cell current density from 0.5 to 1.0 mA cm−2 without sacrificing capacity or efficiency. Ex situ electrochemical and SEM/XPS analysis, combined with molecular dynamics (MD) studies, reveal that electron-rich carbon fibers disperse supporting salt aggregates, enrich near-surface Na+ density, and create ion transport pathways for fast Na0/Na+ exchange while mitigating membrane degradation. Because of the ion-centric mechanism, CDLs can be generalized to other metal-anode designs. Further, this work establishes CDL design rules—cationic affinity and appropriate micro/nanostructure—as a simple, scalable route to high-current, durable metal-anode flow batteries.

Wu, Wenda [ORNL] (ORCID:000900033307687X)

Aerothermal Shape Optimization of Actively-Cooled Battery Packs Using Conjugate Heat Transfer

Thermal management for battery is important for electric aircraft because battery temperature is critically important to vehicle safety, and it also has direct impact on the efficiency of the battery system. Because ambient air is a readily available resource for aircraft, this paper considers an active cooling concept with forced convection of ambient air through the battery pack. Conjugate heat transfer analysis is used to solve the coupled aero-thermal problem, which consists of a finite-volume computational fluid dynamics solver for the fluid domain, and a conduction heat transfer solver for the solid domain. A mixed Neumann and Dirichlet boundary condition is developed for the fluid-solid interface, which allows the solid domain to completely submerge in the fluid domain. A gradient-based optimization method is adopted, and the discrete adjoint approach implemented in DAFoam is used to efficiently compute the gradients. The aero-thermal coupling for primal analysis and gradient computation is handled using the OpenMDAO-based MPhys framework. A constant heat source is prescribed for the battery cells, and the battery shape (design variable) is optimized to minimize cooling pump power and battery weight (composite objective function) while keeping the battery temperature below a threshold (constraint). The optimized design achieves a 44.6% and 1.5% reduction in the cooling pump power and battery weight, respectively, and the maximal temperature constraint is satisfied. This work has the potential to reduce battery-pack weight, improve performance, and reduce the weight of thermal management systems for electric vertical take-off and landing aircraft.

heat transfer

Riddles About the Origin and Thermal History of the Moon

Analyses of lunar rocks have confirmed that the interior of the Moon has been subjected to magmatic differentiation, as has been determined by calculation of the thermal history of the Moon. However, it appears that differentiation occurred so early that it could not have been related to heating by long-lived radioactive elements, but rather indicates a high initial temperature of the Moon. The reasons for the high initial temperature remain unknown. The presence of a central, partially melted area revealed by seismic observations forces us to reject convective models of the Moon, while the dimensions of this area, together with the measured heat fluxes from the interior, serve as "boundary conditions" for any new calculations of the thermal history for a two-layered differentiated model of the Moon operative over the past 3.5 billion years. If we start with the early differentiation of the Moon and the high content of long-lived radioactive elements in it, explanation of its current thermal properties represents no difficulty. But these prerequisites themselves remain unexplained. Due to the continuing controversy concerning the true nature of the process of magmatic differentiation of the Moon, estimation of the composition of the entire Moon on the basis of analyses of surface rock remains unreliable, and use of these estimates to clarify the origin of the Moon is premature. Existing hypotheses concerning the origin of the Moon encounter dynamic difficulties, as well as difficulties with explanation of the high initial temperature, to say nothing of the difficulty involved in explaining the proposed differences in the composition of the Earth and Moon.

B Yu Levin

Aerothermal Shape Optimization of Actively-Cooled Battery Packs using Conjugate Heat Transfer

Thermal management for battery is important for electric aircraft because battery temperature is critically important to vehicle safety, and it also has direct impact on the efficiency of the battery system. Because ambient air is a readily available resource for aircraft, this paper considers an active cooling concept with forced convection of ambient air through the battery pack. Conjugate heat transfer analysis is used to solve the coupled aero-thermal problem, which consists of a finite-volume computational fluid dynamics solver for the fluid domain, and a conduction heat transfer solver for the solid domain. A mixed Neumann and Dirichlet boundary condition is developed for the fluid-solid interface, which allows the solid domain to completely submerge in the fluid domain. A gradient-based optimization method is adopted, and the discrete adjoint approach implemented in DAFoam is used to efficiently compute the gradients. The aero-thermal coupling for primal analysis and gradient computation is handled using the OpenMDAO-based MPhys framework. A constant heat source is prescribed for the battery cells, and the battery shape (design variable) is optimized to minimize cooling pump power and battery weight (composite objective function) while keeping the battery temperature below a threshold (constraint). The optimized design achieves a 44.6% and 1.5% reduction in the cooling pump power and battery weight, respectively, and the maximal temperature constraint is satisfied. This work has the potential to reduce battery-pack weight, improve performance, and reduce the weight of thermal management systems for electric vertical take-off and landing aircraft.

thermal management

First Wall Design of a Tokamak Pilot Plant Using a Monte Carlo Model for 3-D Heat Flux Deposition

We present a method for calculating the heat fluxes deposited on nonaxisymmetric tokamak first wall components, allowing for a first-of-its-kind model for power handling in the tokamak far scrape-off layer (SOL). The DIV3D Monte Carlo model features strict global power conservation and can calculate the finite cross-field plasma transport into magnetically-shadowed regions, which is significant when dealing with meter-scale shadows introduced by components such as poloidal limiters or antennas. As a case study, we apply the DIV3D model to inform the distribution of first wall poloidal limiters in an ARC-class reactor device. We demonstrate that discrete protection limiters can efficiently reduce peak heat fluxes on recessed breeder wall components in the presence of significant far-SOL plasma fluxes. By varying the toroidal periodicity and radial standoff depth of the limiters, we demonstrate one of the tradeoffs that must be considered in first wall design: more limiters provide greater protection, but at the cost of reduced breeding performance. We also present the impact that radial misalignments between limiters would have on first wall power loading.

Monte Carlo methods

Capturing Secondary Kinetic Instabilities in Three‐Dimensional Dayside Reconnection Using an Improved Gradient‐Based Closure

Magnetic reconnection is a highly dynamic process that excites a wide variety of kinetic waves and instabilities. Transverse current sheet instabilities such as the lower-hybrid drift and secondary drift-kink instabilities in particular have been shown by kinetic simulations to modify the reconnection and introduce significant turbulence and mixing to the reconnection layer. Past studies using the ten-moment fluid model to capture important kinetic physics such as the electron inertia and full representation of the pressure tensor proved advantageous to a two-fluid representation of reconnection, but the model struggled when using a local relaxation closure for the heat flux to replicate the current sheet instabilities and subsequent mixing seen in kinetic simulations. This work uses the Gkeyll software framework to perform simulations of asymmetric reconnection based on the 16 October 2015 MMS crossing of a diffusion region, the Burch event. An improved gradient-based heat flux closure is implemented, showing significant improvement in secondary kinetic instabilities that grow in the current sheet. These instabilities generate turbulence which leads to growth of secondary magnetic islands and flux ropes.

Bradshaw, K. [Princeton University, NJ (United Sta

Large Language Model for Validation, Optical Calibration, and Learning (VOCAL) Distributed Temperature Sensing Interface

Distributed temperature sensing (DTS) using fiber optic sensors (FOS) offers a promising method for temperature measurements in advanced reactors, such as sodium fast reactors and molten salt cooled reactors. To support the calibration and validation of DTS measurements, Argonne National Laboratory developed the Validation, Optical Calibration, and Learning (VOCAL) software package. This report describes the integration of a local large language model (LLM) with a retrieval-augmented generation (RAG) system into the VOCAL interface to serve as an interactive user assistant. The LLM framework enhances the VOCAL platform’s accessibility to users by explaining interface components, clarifying inputs and outputs, and answering user queries dynamically in real-time. The accuracy of the LLM assistant performance was evaluated with 20 queries regarding the interface and its parameters using experimental data from the Thermal Hydraulic Experimental Test Article (THETA) facility. Results demonstrate that the LLM achieved a 95% accuracy rate, with a BERTScore of 0.8816 and SBERT value of 0.7417. Furthermore, validation of the RAG system within the LLM framework showed optimal accuracy with k-values between 1 and 2 using the k-refinement convergence test. The prompt perturbation analysis demonstrated good initial consistency for the RAG system, exhibiting the highest accuracy under punctuation variations and the greatest sensitivity under query reordering. Notably, the model’s errors were limited to data retrieval failures rather than factual hallucinations, reinforcing its baseline reliability. The integration of LLM provides a highly accurate, userfriendly enhancement to the VOCAL platform without disrupting its core computational capabilities for FOS calibration and validation.

Hong, Evan

Insights into elevated temperature tensile deformation mechanisms and kink banding in additively manufactured tungsten

Additive manufacturing (AM) potentially enables fabrication and repair of plasma facing components (PFCs) of tungsten. However, deformation mechanisms in AM-fabricated tungsten under service-relevant thermomechanical conditions remain unknown majorly due to challenges in achieving crack-free W. This study reveals the deformation mechanisms operative under tension at 800 °C and 1200 °C in the electron beam melting powder bed fusion (EBM-PBF) fabricated W. Textured columnar grains with mixed <001 >/<111 >|| build-direction were observed. Strong anisotropy in tensile properties persisted across test temperatures, and all specimens exhibited extensive deformation-induced banding phenomena. Grain boundary character analysis of the deformed specimens indicated that these deformation bands were kink bands with tilt grain boundaries prominently present at the band-matrix interface. Interestingly, the material within the kink bands rotated toward higher resolved shear stress, providing insights into the origins of kink band formation in body-centered cubic refractory metals. Intragranular misorientation axis analysis revealed that plasticity was dominated by {110} <111 > slip at 800 °C, whereas additional (213)[11⁢̄1] and (112)[11⁢̄1] slip systems activated at 1200 °C. A dense low-angle boundary networks observed near fractured surface indicated the onset of dynamic recrystallization. Results reveal plasticity governing mechanisms in AM-fabricated W under power plant-relevant conditions, and provide insights into kink band attributes in refractory metals.

Mayes, Riley [ORNL] (ORCID:000900089307010X)

Nuclear Safety [Vol. 37, No. 2, April-June 1996]

Nuclear Safety is a journal that covers significant issues in the field of nuclear safety. Its primary scope is safety in the design, construction, operation, and decommissioning of nuclear power reactors worldwide and the research and analysis activities that promote this goal, but it also encompasses the safety aspects of the entire nuclear fuel cycle, including fuel fabrication, spent-fuel processing and handling, and nuclear waste disposal, the handling of fissionable materials and radioisotopes, and the environmental effects of all these activities. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 97 The Nuclear Community and the Public: Cognitive and Cultural Influences on Thinking About Nuclear Risk, M. A. Meyer; 109 Twenty-Third Water Reactor Safety Information Meeting, D. A. Copinger; ACCIDENT ANALYSIS: 126 Analysis of a PWR LBLOCA Without SCRAM, Trevor N. Tyler, Rafael Macian-Juan and John H. Mahaffy; DESIGN FEATURES: 139 Vulnerability of Multiple-Barrier Systems, N. C. Lind; ENVIRONMENTAL EFFECTS: 149 A Study of Wet Catalytic Oxidation of Radioactive Spent Ion Exchange Resin by Hydrogen Peroxide, Xingchao Jian, Tianbao Wu, and Guichun Yun; 157 A Comparison Study and Resolution of Differences Between Emergency Response and Safety Analysis Codes Used at the Savannah River Site, A. A. Simpkins; OPERATING EXPERIENCES: 164 Reactor Shutdown Experience, Compiled by J. W. Cletcher; RECENT DEVELOPMENTS: 167 Reports, Standards, and Safety Guides, D. S. Queener; 172 Proposed Rule Changes as of Dec. 31,1995; ANNOUNCEMENTS: 178 American Nuclear Society 1997 Annual Meeting; 178 American Nuclear Society Nuclear Criticality and Safety Division Topical Meeting; 176 The Authors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Real-space visualization of a defect-mediated charge density wave transition

Here, we study the coupled charge density wave (CDW) and insulator-to-metal transitions in the 2D quantum material 1T-TaS 2 . By applying in situ cryogenic 4D scanning transmission electron microscopy with in situ electrical resistance measurements, we directly visualize the CDW transition and establish that the transition is mediated by basal dislocations (stacking solitons). We find that dislocations can both nucleate and pin the transition and locally alter the transition temperature T c by nearly ~75 K. This finding was enabled by the application of unsupervised machine learning to cluster five-dimensional, terabyte scale datasets, which demonstrate a one-to-one correlation between resistance—a global property—and local CDW domain-dislocation dynamics, thereby linking the material microstructure to device properties. This work represents a major step toward defect-engineering of quantum materials, which will become increasingly important as we aim to utilize such materials in real devices.

4D-STEM

Relativistic Magnetohydrodynamic Simulations of Giant Magnetar Bursts

Gradual crustal deformation can generate strongly twisted magnetic fields around magnetars, potentially triggering giant flares with total energies exceeding 10 44 erg. In this letter, we present the first relativistic magnetohydrodynamic simulation of a surface shear-driven magnetar eruption, capturing reconnection-driven plasma heating, the ejection of relativistically hot plasma, and the formation of a hot fireball confined within the inner magnetosphere. We find that magnetic reconnection in the equatorial current sheet launches a hot trailing outflow capable of powering the initial spike observed in giant flares, while simultaneously leaving behind a thermally stratified fireball with sufficient thermal energy to produce the pulsating, decaying tail. Together, these features provide a self-consistent physical framework for understanding the observed energetics of magnetar giant flares. The eruption also expels a magnetically dominated giant plasmoid carrying up to ∼9% of the magnetosphere’s total magnetic energy. Furthermore, our simulation demonstrates how the plasmoid drives the formation of a blast wave—an important ingredient in models linking magnetar eruptions to fast radio bursts.

79 ASTRONOMY AND ASTROPHYSICS

SOLPS-ITER modeling of a dedicated divertor for negative triangularity operation on DIII-D

The design of a new dedicated divertor for negative triangularity (NT) operation on DIII-D with neutral baffles and pumping is informed by SOLPS-ITER transport modeling. This dedicated NT divertor is the latest step in a progression of NT shapes with various divertor characteristics explored on DIII-D, including NT shapes at reduced triangularity and a campaign with stronger shaping that included new armored components on the outboard side. SOLPS simulations played a key role in these divertor designs. Interpretive simulations, using cross-field diffusivities constrained by experimental data in the NT Shelf shape were used to inform the design of the 2023 armor campaign components. A similar procedure used armor campaign data to predict conditions for the dedicated NT divertor. The predictive simulations were used to assess the divertor fluxes, detachment threshold, pumped flux, and neutral leakage. For the dedicated NT divertor, SOLPS simulations and two-point-modeling were used to show the relative impact of magnetic topology (mainly longer connection length) and divertor closure on the divertor conditions relative to the armor campaign. It is predicted that the dedicated NT divertor reaches detachment (measured by target ion flux rollover) at a lower upstream density (≈(1.75−−2.4)×1⁢019m−3) as compared to the armor campaign shape. For the preliminary design geometry, divertor closure reduces the neutral leakage by ≈10%. Parametric optimization indicating further ≈20%–60% improvement in the leakage flux and recycled flux crossing the pump entrance is possible for relatively minor changes to the divertor and baffle layout.

Lore, Jeremy [ORNL] (ORCID:000000029192465X)

The NASA Turbulent Heat Flux (THX) Experiments: Summary and Lessons Learned

The Turbulent Heat Flux (THX) experiments were conducted at NASA Glenn Research Center (GRC) in order to collect measurements of velocities and temperatures for computational fluid dynamics (CFD) validation of heated flows, with a focus on propulsion system components. The experiments spanned 5 phases; four of which were conducted in the GRC AeroAcoustic Propulsion Laboratory (AAPL) using the Small Hot Jet Flow Rig (SHJAR). In addition to making velocity measurements with Particle Image Velocimetry (PIV), the THX experiments introduced a new Raman-scattering based capability to measure temperatures. Computational studies were also conducted for each of the experimental configurations, in order to provide a baseline of expected CFD results and conduct an assessment of the capability of various CFD approaches for calculating flows where the turbulent transport of heat was important. Two of the collected sets of data were used for American Institute of Aeronautics and Astronautics (AIAA) Propulsion Aerodynamic Workshops (PAWs). The data set from the 5th phase, collected for heated supersonic jets, was also used to construct new validation cases for the NASA Turbulence Model Resource (TMR). This paper provides an overview of the experiments and associated computations for each of the 5 test phases. Key experimental findings are presented. Lessons learned are provided concerning the effect of computational modeling choice on accuracy of predicting turbulent flows where thermal transport is important. Emphasis is placed on comparing Reynolds-averaged Navier-Stokes approaches with large-eddy simulation approaches. The benefits of utilizing a conjugate heat transfer method in conjunction with CFD solver for film cooling is demonstrated.

RANS

Synthesis and investigation into explosive sensitivity for a series of new picramide explosives

Tailoring the molecular properties that govern energetic material sensitivity is essential to improve safety and help develop new energetic materials. Despite this need, understanding the complex chemistry and physics of explosive initiation and propagation is still a challenge. Recent work by our group has reinforced the view that explosive sensitivity under sub-shock conditions is connected to the strength of the weakest covalent bond in the molecule, that is, its “trigger linkage.” These correlations have been observed with different classes of energetic molecules and indicate that “trigger linkage” bond breaking, and heat of explosion are good indicators for the sensitivity trends. Herein we report the synthesis of aliphatic energetic materials with ethane, propane and neopentane backbones. Experimental and computational studies show that the trigger linkage model, based on results from quantum molecular dynamics simulations, correctly predicts trends observed in the impact sensitivity of the molecules. However, while the model predicts the impact sensitivities of the ethane series, the neopentane series has higher impact sensitivities than predicted, which is presumably influenced by crystal packing effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH