Search NASA⌕ Search

SEARCH · Search NASA

Results for “reactive potentials”

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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

The Influence of Chemical Descriptors on the Reactivity of Potential Hypergolic Fuels With Hydrogen Peroxide

The state-of-the-art for storable hypergolic bipropellant systems is monomethylhydrazine (MMH) and mixed oxides of nitrogen (MON). While MMH and MON provide fast and highly reliable hypergolic ignition with excellent propulsive performance, they suffer from safety concerns impacting their production, cost, and supply to various test and launch facilities. In contrast, identifying and demonstrating low-toxicity fuels hypergolic with rocket grade hydrogen peroxide (H2O2) has been challenging with long ignition delay (IDT) and low propulsive performance affecting their deployment in flight systems. This work describes a preliminary observational study to assess the effects of molecular descriptors suspected to predict the reactivity and hypergolicity of compounds within the same chemical class (i.e., thioamide). The approach centered on evaluating functional groups, electrostatic potential, number of carbons, dipole moment, and adiabatic ionization energy. Thiourea is hypergolic with 89.2 wt.% H2O2 (minimum IDT of 21.9 ms) and was selected as a core fuel to study the reactivity of derived fuels with different functionalities. Additionally, the chemical properties were calculated with the Gaussian16 suite. The results showed that group substitution and generally increased number of carbons on thiourea increases IDT. It was observed that a more positively charged sulfur atom in the thioamide does not increase the reactivity towards H2O2. The dipole moment analysis revealed an overall trend of decreasing IDT due to increasing dipole moment. Finally, a lower adiabatic ionization energy related to increased IDTs for most cases. Additional chemical classes comprising a wider range of functionalities and electrophilic attributes are being investigated in on-going work.

Propellant↗
NASA NTRS1990

The application of optical potentials for reactive scattering - A case study

A precise method is presented for measuring decay fractions of metastable cluster ions with corrections concerning instrumental artifacts and ion trajectory of parents and daughters. Experimental data are used to derive the Gspann parameter and heat capacity of clusters as described in Klots' evaporative ensemble model. The model is applied to obtain binding energies of ammonia cluster ions. The deduced binding energy values are in very good agreement with both thermochemical data and Engelking's (1986) modified statistical theory.

Neuhauser, Daniel↗
NASA NTRS2020

Stability of Actinolite on Venus

Venus currently has a hostile surface environment with temperatures of ~460 ºC, pres-sures near 92 bars, and an atmosphere composed of super critical CO2 hosting a myriad of other potentially reactive gases (e.g., SO2, HCl, HF). However, it has been proposed that its surface may not have always been so harsh. Models suggest there may have been billions of years of clement conditions allowing an Earth-like environment with liquid water oceans. If such conditions existed, it is possible Venus formed a similar array of hydrous or aqueous minerals as seen on other planets with liquid surface water (e.g., Mars, Earth). Based on thermodynamic modeling, many of these phases would not be stable under the current atmospheric conditions on Venus, dehydrating due to the high temperatures and low concentration of H2O in the atmosphere. However, the rate of decomposition of these phases may allow them to remain present on the surface over geologic time. For example, experiments on the reaction rate of tremolite (Ca2Mg5Si8O22(OH)2) show a 50% decomposition time of 2.7 Gyr for micrometer sized grains in unreactive atmospheres (i.e., without SO2) at 740 K, and a 50% decomposition time of 70 Gyr for crystals several millimeters to centimeters in size. If hydrous minerals can remain on the surface of Venus over geologic time, it has implications for our detection of evidence of these past environments, and also for the overall water budget of the planet. If after surficial dehydration the planet was able to still store water in its crust, possible processes such as subduction or metamorphism could still have operated using stored water long after liquid surface water evaporated. Several previous studies have focused on experimental investigations of mineral stability on Venus. In particular, the works of studied the decomposition rate of tremolite under conditions relevant to Venus. As their focus was on decomposition of the mineral due to lack of water in the atmosphere, their experiments were undertaken using only CO2 or N2 gas at atmospheric pressure. Re-cent experiments have examined reactivity of other minerals with the Venusian atmosphere using more complex gas compositions at similar pressures to those seen on Venus. These studies show reaction of silicate minerals with atmospheric components on relatively short timescales (i.e., on the order of days). The reported reactions of silicate materials in both studies produced iron oxides, Ca sulfates, and Na sulfates. These ions are present in many amphiboles, and Ca was proposed by Johnson and Fegley to potentially have an important role in the decomposition mechanism for tremolite, with the Ca-O bond being the first to break during decomposition. The potential involvement of Ca in both processes raises the question of whether or not the reaction to form a secondary mineral phase will influence the rate of amphibole break-down (e.g., discussion in for tremolite). Additionally, reaction of Ca with atmospheric gases may result in a different secondary mineral assemblage than simple amphibole decomposition, which will need to be recognized when searching for evidence of past hydrated minerals on the Venusian surface. In order to understand the effect of this reaction on the overall preservation potential of amphibole on the surface of Venus, we are conducting experiments in both reactive and nonreactive atmospheres using the mineral actinolite (Ca2(Mg,Fe)5Si8O22(OH)2), an amphibole with similar crystal structure to tremolite that contains both Ca and Fe.

Santos, A. R.↗
DOE OSTI2025

Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation

In the field of computational chemistry, predicting bond dissociation energies (BDEs) presents well-known challenges, particularly due to the multireference character of reactive systems. Many chemical reactions involve configurations where single-reference methods fall short, as the electronic structure can significantly change during bond breaking. As generating training data for partially broken bonds is a challenging task, even state-of-the-art reactive machine learning interatomic potentials (MLIPs) often fail to predict reliable BDEs and smooth dissociation curves. By contrast, simple and inexpensive physics-based models, such as the well-established Morse potential, do not suffer from any such limitations. This work leverages the Morse potential to improve reactive MLIPs by augmenting the training data set with inexpensive Morse data along the dissociation pathways. Further, this physics-constrained data augmentation (PCDA) approach results in MLIPs with smooth bond dissociation curves as well as near coupled-cluster level BDEs, all without requiring any expensive multireference quantum mechanical calculations. A case study for methane combustion demonstrates how the PCDA approach can improve an existing reactive MLIP, namely, ANI-1xnr. In conclusion, not only are the BDEs and bond dissociation curves for all radicals and molecules significantly improved compared to ANI-1xnr but the PCDA-trained MLIP retains the reliability of ANI-1xnr when performing reactive molecular dynamics simulations.

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

Coupled geomechanical investigation of depletion-induced fault reactivation

Fault reactivation during subsurface fluid production pose significant challenges to safe and sustainable resource extraction. Here, this study presents a three-dimensional coupled geomechanical framework to investigate the processes driving fault reactivation, capturing the interactions between reservoir dynamics and geomechanical responses. Verification against theoretical estimations based on linear poroelasticity confirms the model's capacity in representing reservoir background stress responses. However, the study reveals that relying solely on background stress states can underestimate or overestimate fault reactivation potential, emphasizing the importance of including localized stress perturbations such as differential compaction and stress redistribution. Applied to a fault (M1) inspired by the geological characteristics of the Groningen field, the model shows slip initiation at 2965 m depth with 16.0 MPa depletion, aligning with field observations where seismicity occurred at approximately 3 km depth after 15.8 MPa depletion. Parametric studies reveal: (1) inelastic reservoir compaction delays fault reactivation and mitigates fault slip by reducing stress concentration, (2) higher intermediate in-situ stress magnitudes decrease the Coulomb Failure Stress (CFS) increase rate and reduce fault slip, (3) larger fault offsets amplify shear stress near the offset zone, promoting earlier reactivation and longer rupture propagation, and (4) fault permeability significantly influences pressure diffusion, with low-permeability faults leading to sharper stress changes and earlier fault destabilization. These insights highlight the critical role of geological and mechanical parameters in fault reactivation and provide a predictive framework for mitigating induced seismicity risks.

Coupled geomechanical modeling↗
NASA NTRS2014

Persistent Expression Changes of Fibrosis-Related Genes in the Lung Tissues of Rats Exposed to Lunar Dust Particles

The Moon's surface is covered by a layer of fine, potential reactive dust. Lunar dust contain about 1‐2% of very fine respirable dust (less than 3 micrometers). The habitable area of any lunar landing vehicle and outpost would inevitably be contaminated with lunar dust that could pose a health risk. The purpose of the study is to evaluate the toxicity of Apollo moon dust in rodents to assess the health risk of dust exposures to humans. One of the particular interests in the study is to evaluate dust‐induced changes of the expression of fibrosis‐related genes, and to identify specific signaling pathways involved in lunar dustinduced toxicity. F344 rats were exposed for 4 weeks (6h/d; 5d/wk) in nose‐only inhalation chambers to concentrations of 0 (control air), 2.1, 6.8, 21, and 61 milligrams per cubic meters of lunar dust. Five rats per group were euthanized at 1 day, 1 week, 1 month, and 3 months after the last inhalation exposure. The bronchoalveolar lavage fluid (BALF) was collected by lavaging with phosphate‐buffered saline (PBS). A zymosan‐induced luminolbased chemiluminescence assay was used to assess the activity of BAL cells. The lavaged lung tissue was snap frozen in LN2 and total RNA was isolated using the Qigen RNeasy kit. The expression of 84 fibrosisrelated genes were analyzed using the RT2 Profiler PCR Array technique. The expression of 18 genes of interest were further measured using real‐time PCR technique in all the samples. 10 out of 18 genes of interest showed persistently significant expression changes in the local lung tissue exposed to lunar dust, indicating a prolonged proinflammatory response. The expressions of several of these genes were dose‐ and time‐dependent and were significantly correlated with other pathological parameters. The potential signaling pathways and upstream regulators were further analyzed using IPA pathway analysis tool based on the gene expression data. The data presented in this study, for the first time, explore the molecular mechanisms of lunar dust induced toxicity, contributing not only the risk assessment for future space exploration, but also understandings of the dust‐induced toxicity in humans on earth.

Zhang, Ye↗
DOE OSTI2025

Dehydroxylation kinetics of kaolinite and montmorillonite examined using isoconversional methods

The use of calcined clays as supplementary cementitious materials (SCMs) in concrete is a promising strategy towards decarbonizing the cement and concrete industry. This is especially relevant considering the ever-increasing demand for concrete. Comprehensive understanding of the kinetics of calcination is essential towards maximizing the potential reactivity of clay minerals while ensuring energy efficiency. In this study, the kinetics of the dehydroxylation of kaolinite and montmorillonite are investigated under non-isothermal conditions at constant heating rate. Activation energies ( E a ) are determined via Friedman differential and advanced Vyazovkin incremental methods over the isoconversional range; these are devoid of computational approximations, thus allowing kinetic analysis without assuming a specific reaction model. Kinetic equations—in the differential form as well as a combination of differential and integral forms are compared against the experimentally determined reaction models to identify the most probable dehydroxylation mechanism for kaolinite and montmorillonite. A reaction order mechanism is established for dehydroxylation of kaolinite, while montmorillonite is noted to undergo dehydroxylation via a single-step reversible diffusion-controlled process. Kinetic triplet—comprising activation energy, reaction model and pre-exponential factor—is used to predict isothermal calcination conditions, which is further verified using analytical techniques. Heat release rates of clay-portlandite blends from isothermal calorimetry are used within a thermodynamic framework to quantify reactivity of the calcined clays. Here, the study demonstrates a general approach based on isoconversional methods to predict calcination conditions for different clays that can be used in efficient and optimized production of blended cements or SCMs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Assessing Seismic Risk for CO2 Geologic Storage: Comparative Analysis of the Delaware Basin and Basin and Range Province Projects

ABSTRACT: Effective management of induced seismicity is critical for safe and sustainable CO2 storage. This study evaluates fault slippage risks in the Delaware Basin (Texas) and Basin and Range Province (Utah), integrating geological, operational, and geomechanical parameters to assess fault stability and seismic hazard mitigation. In the Delaware Basin, two sites were analyzed under an injection rate of 20,000 bbl/day over 25 years. One site showed low fault slip risk, while the other exhibited higher reactivation potential due to proximity to critically stressed faults. Sensitivity analysis revealed that increased pore pressure significantly heightened slip potential, highlighting the necessity of precise pressure control and real-time monitoring. In the Basin and Range Province, fault stability was evaluated at Neck of the Desert, Escalante Desert, Parowan, and Beaver sites under injection rates of 8,750 bbl/day per site over 30 years. Minimal fault slip risk was observed at Neck of the Desert and Escalante Desert sites, whereas Parowan and Beaver sites exhibited elevated slip potential due to semi-critically stressed faults sensitive to modest pore pressure increases. The findings demonstrate that fault slippage analysis, combined with sensitivity analysis of pore pressure and friction coefficients, is essential for understanding seismic risks. Continuous monitoring, adaptive injection management, and rigorous geomechanical analysis are key strategies for minimizing induced seismicity in CO2 sequestration projects.

58 GEOSCIENCES↗
NASA NTRS1992

Tribological and microstructural comparison of HIPped PM212 and PM212/Au self-lubricating composites

The feasibility of replacing the silver with the volumetric equivalent of gold in the chromium carbide-based self-lubricating composite PM212 (70 wt. percent NiCo-Cr3C2, 15 percent BaF2/CaF2 eutectic) was studied. The new composite, PM212/Au has the following composition: 62 wt. percent NiCo-Cr3C2, 25 percent Au, 13 percent BaF2/CaF2 eutectic. The silver was replaced with gold to minimize the potential reactivity of the composite with possible environmental contaminants such as sulfur. The composites were fabricated by hot isostatic pressing (HIPping) and machined into pin specimens. The pins were slid against nickel-based superalloy disks. Sliding velocities ranged from 0.27 to 10.0 m/s and temperatures from 25 to 900 C. Friction coefficients ranged from 0.25 to 0.40 and wear factors for the pin and disk were typically low 10(exp -5) cu mm/N-m. HIPped PM212 measured fully dense, whereas PM212/Au had 15 percent residual porosity. Examination of the microstructures with optical and scanning electron microscopy revealed the presence of pores in PM212/Au that were not present in PM212. Though the exact reason for the residual porosity in PM212/Au was not determined, it may be due to particle morphology differences between the gold and silver and their effect on powder metallurgy processing.

Bogdanski, Michael S.↗
NASA NTRS1992

Tribological and microstructural comparison of HIPped PM212 and PM212/Au self-lubricating composites

The feasibility of replacing the silver with the volumetric equivalent of gold in the chromium carbide-based self-lubricating composite PM212 (70 wt percent NiCo-Cr3C2, 15 percent BaF2/CaF2 eutectic) was studied. The new composite, PM212/Au has the following composition: 62 wt percent NiCo-Cr3C2, 25 percent Au, 13 percent BaF2/CaF2 eutectic. The silver was replaced with gold to minimize the potential reactivity of the composite with possible environmental contaminants such as sulfur. The composites were fabricated by hot isostatic pressing (HIPping) and machined into pin specimens. The pins were slid against nickel-based superalloy disks. Sliding velocities ranged from 0.27 to 10.0 m/s and temperatures from 25 to 900 C. Frictions coefficients ranged from 0.25 to 0.40 and wear factors for the pin and disk were typically low 10(exp -5) cu mm/N-m. HIPped PM212 measured fully dense, whereas PM212/Au had 15 percent residual porosity. Examination of the microstructures with optical and scanning electron microscopy revealed the presence of pores in PM212/Au that were not present in PM212. Though the exact reason for the residual porosity PM212/Au was not determined, it may be due to practice morphology differences between the gold and silver and their effect on powder metallurgy processing.

Bogdanski, Michael S.↗
NASA NTRS2014

Global Gene Expression Profiling in Lung Tissues of Rat Exposed to Lunar Dust Particles

The Moon's surface is covered by a layer of fine, potential reactive dust. Lunar dust contain about 1‐2% respirable very fine dust (less than 3 micrometers). The habitable area of any lunar landing vehicle and outpost would inevitably be contaminated with lunar dust that could pose a health risk. The purpose of the study is to analyze the dynamics of global gene expression changes in lung tissues of rats exposed to lunar dust particles. F344 rats were exposed for 4 weeks (6h/d; 5d/wk) in nose‐only inhalation chambers to concentrations of 0 (control air), 2.1, 6.8, 21, and 61 mg/m3 of lunar dust. Animals were euthanized at 1 day and 13 weeks after the last inhalation exposure. After being lavaged, lung tissue from each animal was collected and total RNA was isolated. Four samples of each dose group were analyzed using Agilent Rat GE v3 microarray to profile global gene expression of 44K transcripts. After background subtraction, normalization, and log transformation, t tests were used to compare the mean expression levels of each exposed group to the control group. Correction for multiple testing was made using the method of Benjamini, Krieger, and Yekuteli (1) to control the false discovery rate. Genes with significant changes of at least 1.75 fold were identified as genes of interest. Both low and high doses of lunar dust caused dramatic, dose‐dependent global gene expression changes in the lung tissues. However, the responses of lung tissue to low dose lunar dust are distinguished from those of high doses, especially those associated with 61mg/m3 dust exposure. The data were further integrated into the Ingenuity system to analyze the gene ontology (GO), pathway distribution and putative upstream regulators and gene targets. Multiple pathways, functions, and upstream regulators have been identified in response to lunar dust induced damage in the lung tissue.

Yeshitla, Samrawit A.↗
NASA NTRS2015

Toxicity of Mineral Dusts and a Proposed Mechanism for the Pathogenesis of Particle-Induced Lung Diseases

Humans will set foot on the moon again. The lunar surface has been bombarded for 4 billion years by micrometeoroids and cosmic radiation, creating a layer of fine dust having a potentially reactive particle surface. To investigate the impact of surface reactivity (SR) on the toxicity of particles, and in particular, lunar dust (LD), we ground 2 Apollo 14 LD samples to increase their SR and compare their toxicity with those of unground LD, TiO2 and quartz. Intratracheally instilled at 0, 1, 2.5, or 7.5 mg/rat, all dusts caused dose-dependent increases in pulmonary lesions, and enhancement of biomarkers of toxicity assessed in bronchoalveolar lavage fluids (BALF). The toxicity of LD was greater than that of TiO2 but less than that of quartz. Three LDs differed 14-fold in SR but were equally toxic; quartz had the lowest SR but was most toxic. These results show no correlation between particle SR and toxicity. Often pulmonary toxicity of a dust can be attributed to oxidative stress (OS). We further observed dose-dependent and dustcytotoxicity- dependent increases in neutrophils. The oxidative content per BALF cell was also directly proportional to both the dose and cytotoxicity of the dusts. Because neutrophils are short-lived and release of oxidative contents after they die could initiate and promote a spectrum of lesions, we postulate a general mechanism for the pathogenesis of particle-induced diseases in the lung that involves chiefly neutrophils, the source of persistent endogenous OS. This mechanism explains why one dust (e.g., quartz or nanoparticles) is more toxic than another (e.g., micrometer-sized TiO2), why dust-induced lesions progress with time, and why lung cancer occurs in rats but not in mice and hamsters exposed to the same duration and concentration of dust.

Lam, C.‐W.↗
DOE OSTI2026

Concerted Electron-Ion Transport by Polyacrylonitrile Elucidated with Reactive Deep Learning Potentials

Charge transport in polymers, such as polyacrylonitrile (PAN), is crucial for electronics and energy storage. For instance, PAN can transport cations e.g., Li + , by facilitating dynamic cation-nitrile coordination in batteries. However, little is known regarding the underlying role of complex reactive polymer configurations. Herein, we develop a deep-learning potential, trained on ab initio energies and forces of nonequilibrium reactive PAN configurations, to unravel the kinetics of PAN cyclization initiated by a nucleophile (OH – dissociated from LiOH) attacking the terminal nitrile carbon. We find, based on the reaction free-energetics, rates, and charge analysis, that the nucleophile attack producing the first ring is the rate-limiting step, which subsequently triggers Li + -coupled electron transfer along the PAN backbone, causing ∼10 4 times faster sequential ring-formation of the remaining nitriles. PAN’s extended configurations, where dipolar and H-bonding interactions are minimal, enable such rapid kinetics. By validating our computational findings with IR and NMR experiments, we establish a pathway for designing reactive polymers with enhanced charge transport for energy applications.

Chahal-Crockett, Rajni [Oak Ridge National Laborat↗
DOE OSTI2025

Structural features of xylan dictate reactivity and functionalization potential for bio-based materials

Plant-based materials have the potential to replace some petroleum-based products, offering compostability and biodegradability as critical advantages. Xylan-rich biomass sources are gaining recognition due to their abundance and underutilization in current industrial applications. Research of potential xylan applications has been complicated by the complex and heterogeneous structure that varies for different xylan feedstocks. Acylation is a broadly used reaction in functionalization of polysaccharides at an industrial scale. However, the efficiency of this reaction varies with the xylan source. To optimize xylan valorization, a systematic understanding of structure–reactivity relationships is essential. This study explores, characterizes, and compares various xylan feedstocks in the acylation process. Xylan feedstocks were analyzed for their chemical composition, degree of polymerization, branching, solubility, and presence of impurities. These features were correlated with xylan glycotypes’ reactivity toward functionalization with succinic anhydride in an optimized DMSO/KOH condition, achieving carboxyl contents of up to 1.46. We used principal component analysis and hierarchical clustering to identify key structural features of xylan that promote its reactivity. Our findings reveal that xylans with higher xylose content and lower degrees of branching exhibit enhanced reactivity, achieving higher carboxyl content and yields. Structural analyses confirmed successful modification, and light scattering analyses showed dramatic changes in the solution properties. Succinylation improves the solubility and film-forming properties of native xylans. This study shows key structure–reactivity relationships in xylan succinylation, establishing that low branching, high xylose content, and reduced lignin impurity enhance chemical functionalization. The results offer a framework for selecting optimal biomass feedstocks and support future efforts in genetic and synthetic biology to design plants with tunable xylan architectures. These findings advance the hemicellulose valorization for applications in coatings and packaging.

Acylation↗
DOE OSTI2024

Investigating the potential of a higher reactivity fuel to achieve faster heat-up of aftertreatment systems

Shortening the aftertreatment system heat-up period will be crucial to meet upcoming emissions regulations, which mandate significant reductions in tail-pipe emissions for on-road heavy-duty vehicles. This work studies the impact of increasing fuel reactivity on the combustion of post injections during the expansion stroke. The work demonstrates an operating strategy using a blend of di-butyl ether (a potential low-carbon biofuel component) and #2 diesel that achieves higher exhaust enthalpy, while maintaining similar engine-out emissions (NOx and combustion efficiency) in comparison to the baseline #2 diesel fuel (cetane number 41). On average, a 12% increase in exhaust enthalpy was observed for the blend (cetane number 60) relative to the baseline fuel. The ability to operate the higher reactivity fuel at a more retarded post-injection timing, where combustion with #2 diesel was found to be more unstable, and less complete was key to achieving higher exhaust enthalpy. However, a small fuel penalty (3%–5%) was also associated with the higher reactivity fuel with this operating strategy. The formation of fuel lean regions, due to the long ignition delays at late injection conditions, was predicted to be the leading contributor to the increased emissions of products of partial combustion. Here, chemical kinetic simulations using surrogates for the fuels used in the experiments, demonstrated the ability of a higher cetane fuel to outperform the baseline fuel under fuel lean conditions with equivalence ratios less than 0.7.

09 BIOMASS FUELS↗