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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Metal-induced oxidative stress and human plasma protein oxidation after SARS-CoV-2 infection

Pathogenesis of COVID-19 by SARS-CoV-2 resulted in a global pandemic and public health emergency in 2020. Viral infection can induce oxidative stress through reactive oxygen species (ROS). Inflammation and environmental stress are major sources of oxidative stress after infection. Micronutrients such as iron, copper, zinc, and manganese play various roles in human tissues and their imbalance in blood can impact immune responses against pathogens including SARS CoV-2. We hypothesized that alteration of free metal ions during infection and metal-catalyzed oxidation plays a critical role towards pathogenesis after infection. We analyzed convalescent and hospitalized COVID-19 patient plasma using orthogonal analytical techniques to determine redox active metal concentrations, overall protein oxidation, oxidative modifications, and protein levels via proteomics to understand the consequences of metal-induced oxidative stress in COVID-19 plasma proteins. Metal analysis using ICP-MS showed significantly greater concentrations of copper in COVID-19 plasma compared to healthy controls. We demonstrate significantly greater total protein carbonylation, other oxidative modifications, and deamidation of plasma proteins in COVID-19 plasma compared to healthy controls. Proteomics analysis showed that levels of redox active proteins including hemoglobulin were elevated in COVID-19 plasma. Molecular modeling concurred with potential interactions between iron binding proteins and SARS CoV-2 surface proteins. Overall, increased levels of redox active metals and protein oxidation indicate that oxidative stress-induced protein oxidation in COVID-19 may be a consequence of the interactions of SARS-CoV-2 proteins with host cell metal binding proteins resulting in altered cellular homeostasis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Spectroscopic characterization of a new Re(i) tricarbonyl complex with a thiosemicarbazone derivative: towards sensing and electrocatalytic applications

This work describes the preparation of a new thiosemicarbazone derivative, (Z)- N -ethyl-2-(6-oxo-1,10-phenanthrolin-5(6 H )-ylidene)hydrazinecarbothioamide (phet) and its respective Re( I ) tricarbonyl chloro complex, fac -[ReCl(CO) 3 (phet)]. The spectroscopic, photophysical and electrochemical properties of the new complex were fully investigated through steady state and time-resolved techniques along with computational calculations. In fac -[ReCl(CO) 3 (phet)], the new ligand is coordinated to the metal center through the pyridyl rings of the phenanthroline moiety. The unbound electron pairs in the S atom of the bending thiosemicarbazone group induce new low energy lying electronic transitions. Consequently, enhanced visible light absorption up to 550 nm is observed in acetonitrile due to the overlap between MLCT Re→phet and IL phet(n→π*) transitions. The absorption bands and emission quantum yields of fac -[ReCl(CO) 3 (phet)] are sensitive to proton concentration due to an acid-basic equilibrium in the N atoms of the thiosemicarbazone. Proton dissociation constants of 10.0 ± 0.1 and 11.4 ± 0.2 were determined respectively for the ground and excited states of the new complex. Spectral changes could also be observed in the presence of Zn 2+ cations which can be further explored for sensing applications. The electrochemical behavior of the new complex was studied in detail, revealing up to four one electron reduction processes in the range from 0 to -2.4 V vs. Fc + /Fc. With support of DFT calculations, the first three processes are ascribed to the reduction of the coordinated phet ligand followed by the Re I/0 reduction and consequent Cl - release. Furthermore, the new complex was able to act as an electrocatalyst for CO 2 reduction into CO ( E onset = -1.92 V vs. Fc + /Fc), with a turnover frequency of 2.81 s -1 and turnover number of 24 ± 1 in anhydrous acetonitrile, being the first Re( I ) tricarbonyl complex with a thiosemicarbazone derivative described for this goal. The detailed characterization carried out here can drive the development of new Re( I )-thiosemicarbazone derivatives for different applications.

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

Harnessing biological applications of quantum materials: opportunities and precautions

Since the discovery of graphene, research on two-dimensional (2D) quantum materials has generated a plethora of novel materials with the potential to significantly change our lives. Owing to their unique quantum, electronic, and excitonic properties, biosensing and bio-imaging are two specific areas where these quantum materials have started to make a large impact. This article provides a holistic overview into the properties, synthesis methods, biological applications, and toxicology studies of commonly studied quantum materials. Recent research into the biological applications of graphene and transition metal dichalcogenides is highlighted and their unique electronic properties are explored. Though tremendous research is generated in discovering new 2D materials, toxicology studies in the area are lacking. Historically, toxicology studies have lagged significantly behind new material discovery often with dire consequences. The product development cycle of polymeric materials is a testament to the negative consequences of having a reactionary approach to toxicology. With 2D materials set to become a widespread part of everyday life in the near future, we comment on the need for a proactive approach to examining and understanding their toxicology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Ion beam-induced bending of TiO 2 nanowires with bead-like and prismatic shapes

Ion beam irradiation is a promising method to manipulate the composition and shape of nanowires. It causes the formation of crystal defects like vacancies and dislocations, and consequently, a volume expansion within the irradiated region, giving rise to the nanowire bending. The bending effect has been extensively discussed within nanowires with different diameters under ion beams with varying energies and ion fluences. However, the behaviors of nanowires with complicated shapes, which may have non-uniform irradiated regions due to the changing angle of incidence and shadowing effect, have remained largely unknown. Herein, the structural changes and bending of TiO 2 nanowires with both bead-like and prismatic shapes are investigated under a Ga + ion beam. The multi-faceted morphology, and consequently, varying angles of incidence, result in inhomogeneous irradiation and volume expansion. As a result, significant bending is only observed in prismatic nanowires. Since irradiation is confined within the half of nanowires facing the ion beam, the bending of nanowires is reversible by changing the direction of the ion beam. In order to provide insights into the tailoring composition and morphology of nanowires, we anticipate that this finding can establish the beam analog at the nanoscale, the bending of which can be tuned by ion irradiation.

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

Modeling diurnal and annual ethylene generation from solar-driven electrochemical CO 2 reduction devices

Integrated solar fuels devices for CO 2 reduction (CO 2 R) are a promising technology class towards reducing carbon emissions. Designing integrated CO 2 R solar fuels devices requires careful co-design of electrochemical and photovoltaic components as well as consideration of the diurnal and seasonal effects of solar irradiance, temperature, and other meteorological factors expected for ‘on-sun’ deployment. Using a photovoltaic-electrochemical (PV-EC) platform, we developed a temperature and potential-dependent diurnal and annual model using experimentally-determined CO 2 R performance of Cu-based electrocatalysts, local meteorological data from the National Solar Radiation Database (NSRD), and modeled performance of commercial c-Si PVs. Here we simulated gaseous diurnal product outputs with and without the effects of ambient temperature. From these outputs, we observed seasonal variation in gaseous product generation, with up to two-fold increases in ethylene productivity between the Winter and Summer, analyzed the consequences of dynamic cloud coverage, and identified periods where device cooling/heating mechanisms could be implemented to maximize ethylene generation. Finally, we modeled the annual ethylene generation for a scaled 1 MW solar farm at three different locations (Beijing, CN; Sydney, AUS; Barstow, CA) to determine the consequences of local meteorological climates on PV-EC CO 2 R product output, recording a maximum ethylene output of 18.5 tonne per year at Barstow. Overall, this model presents a critical tool for streamlining the translation of experimental solar-driven electrochemical research to real-world implementation.

14 SOLAR ENERGY↗
DOE OSTI2021

Strategy for distributed controller defence: Leveraging controller roles and control support groups to maintain or regain control in cyber-adversarial power systems

Distributed controllers play a prominent role in electric power grid operation. The coordinated failure or malfunction of these controllers is a serious threat, where the resulting mechanisms and consequences are not yet well-known and planned against. If certain controllers are maliciously compromised by an adversary, they can be manipulated to drive the system to an unsafe state. The authors present a strategy for distributed controller defence (SDCD) for improved grid tolerance under conditions of distributed controller compromise. The work of the authors’ first formalises the roles that distributed controllers play and their control support groups using controllability analysis techniques. With these formally defined roles and groups, the authors then present defence strategies for maintaining or regaining system control during such an attack. A general control response framework is presented here for the compromise or failure of distributed controllers using the remaining, operational set. The SDCD approach is successfully demonstrated with a 7-bus system and the IEEE 118-bus system for single and coordinated distributed controller compromise; the results indicate that SDCD is able to significantly reduce system stress and mitigate compromise consequences.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

An investigation of the star-forming main sequence considering the nebular continuum emission at low- z

Galaxy evolution has been studied by interpreting the spectral energy distribution of galaxies using spectral synthesis codes. This method has been crucial in discovering different pillars of modern galaxy evolution theories. However, this analysis was mostly carried out using spectral synthesis codes that are purely stellar, that is, they assume that the nebular contribution to the total continuum is negligible. The code FADO is the first publicly available population spectral synthesis tool that treats the contribution from ionised gas to the observed emission self-consistently. This is expected to have a particularly strong effect in star-forming (SF) galaxies. We study the impact of the nebular contribution on the determination of the star formation rate (SFR), stellar mass, and consequent effect on the star-forming main sequence (SFMS) at low redshift. We applied FADO to the spectral database of the SDSS to derive the physical properties of galaxies. As a comparison, we used the data in the MPA-JHU catalogue, which contains the properties of SDSS galaxies derived without the nebular contribution. We selected a sample of SF galaxies with Hα and Hβ flux measurements, and we corrected the fluxes for the nebular extinction through the Balmer decrement. We then calculated the Hα luminosity to estimate the SFR. Then, by combining the stellar mass and SFR estimates from FADO and MPA-JHU, the SFMS was obtained. The Hα flux estimates are similar between FADO and MPA-JHU. Because the Hα flux was used as tracer of the SFR, FADO and MPA-JHU agree in their SFR. The stellar mass estimates are slightly higher for FADO than for MPA-JHU on average. However, considering the uncertainties, the differences are negligible. With similar SFR and stellar mass estimates, the derived SFMS is also similar between FADO and MPA-JHU. Our results show that for SDSS normal SF galaxies, the additional modelling of the nebular contribution does not affect the retrieved fluxes and consequentially also does not influence SFR estimators based on the extinction-corrected Hα luminosity. For the stellar masses, the results point to the same conclusion. These results are a consequence of the fact that the vast majority of normal SF galaxies in the SDSS have a low nebular contribution. However, the obtained agreement might only hold for local SF galaxies, but higher-redshift galaxies might show different physical properties when FADO is used. This would then be an effect of the expected increased nebular contribution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Crossed beam energy transfer in the presence of laser speckle ponderomotive self-focusing and nonlinear sound waves

Crossed beam energy transfer, CBET, is investigated by taking into account the speckle structure of smoothed laser beams that overlap in a plasma with an inhomogeneous flow profile. Using the two-dimensional simulation code Harmony, it is shown how ponderomotive self-focusing of laser speckles in crossing beams can significantly affect the transfer of energy from one beam to the other. The role of plasma flow in speckle self-focusing is investigated and revisited, in particular its consequences in terms of redirection and increasing angular spread of the laser beams due to beam bending and plasma-induced smoothing, respectively. In close-to-sonic flow, the onset of self-focusing in the beam speckle structure occurs at considerably lower beam intensities than expected for the case without flow. CBET and speckle self-focusing can, hence, occur together when two crossed beams with equal frequency resonantly exchange energy via their ponderomotively driven density perturbations flowing with sound speed. From the simulations, it is found that consequences of ponderomotive self-focusing can be expected above an average intensity threshold scaling as $I_L~ 2 × 10^{14} W cm^{-2}(λ_0/1 μm)^{-2}(T_e/ keV)$, with an impact on the spatial and temporal coherence of the transmitted light. The density perturbations due to the ponderomotive force of the crossing beams can locally be enhanced in self-focusing speckles, partly leading to shock-like structures. These structures eventually increase the effect of plasma-induced smoothing and are at the origin of the stronger angular spread.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Sign reversal in magnetic field amplification by relativistic laser-driven microtube implosions

In this work, we demonstrate and explain the surprising phenomenon of sign reversal in magnetic field amplification by the laser-driven implosion of a structured target. Relativistically intense laser pulses incident on the outer surface of a microtube target consisting of a thin opaque shell surrounding a μm-scale cylindrical void drive an initial ion implosion and later explosion capable of generating and subsequently amplifying strong magnetic fields. While the magnetic field generation is enhanced and spatially smoothed by the application of a kilotesla-level seed field, the sign of the generated field does not always follow the sign of the seed field. One unexpected consequence of the amplification process is a reversal in the sign of the amplified magnetic field when, for example, the target outer cross section is changed from square to circular. Using 2D particle-in-cell simulations, we demonstrate that sign reversal is linked to the stability of the surface magnetic field of opposite sign from the seed, which arises at the target inner surface during laser irradiation. The stability of the surface magnetic field and, consequently, the sign of the final amplified field depend sensitively on the target, laser, and seed magnetic field conditions, which could be leveraged to make laser-driven microtube implosions an attractive platform for the study of magnetic fields in high energy density plasma in regimes where sign reversal either is or is not desired.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Replica symmetry breaking for the integrable two-site Sachdev–Ye–Kitaev model

We analyze a two-body non-Hermitian two-site Sachdev–Ye–Kitaev (SYK) model with the couplings of one site complex conjugated to the other site. This model, with no explicit coupling between the sites, shows an infinite number of second-order phase transitions, which is a consequence of the factorization of the partition function into a product over Matsubara frequencies. We calculate the quenched free energy in two different ways: first in terms of the single-particle energies and second by solving the Schwinger–Dyson equations of the two-site model. The first calculation can be done entirely in terms of a one-site model. The conjugate replica enters due to non-analyticities when Matsubara frequencies enter the spectral support of the coupling matrix. The second calculation is based on the replica trick of the two-site partition function. Both methods give the same result. The free-fermion partition function can also be rephrased as a matrix model for the coupling matrix. Up to minor details, this model is the random matrix model that describes the chiral phase transition of QCD, and the order parameter of the two-body model corresponds to the chiral condensate of QCD. Comparing to the corresponding four-body model, we are able to determine which features of the free energy are due to the chaotic nature of the four-body model. The high-temperature phase of both models is entropy dominated, and in both cases, the free energy is determined by the spectral density. The chaotic four-body SYK model has a low-temperature phase whose free energy is almost temperature-independent, signaling an effective gap of the theory even though the actual spectrum does not exhibit a gap. On the other hand, the low-temperature free energy of the two-body SYK model is not flat; in fact, it oscillates to arbitrarily low temperature. This indicates a less desirable feature that the entropy of the two-body model is not always positive in the low-temperature phase, which most likely is a consequence of the non-hermiticity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

In many fields, from semiconductors for opto-electronic applications to ionic liquids (ILs) for separations, the glass transition temperature (Tg) of a material is a useful gauge for its potential use in practical settings. As a result, there is a great deal of interest in predicting Tg using molecular simulations. However, the uncertainty and variation in the trend shift method, a common approach in simulations to predict Tg, can be high. This is due to the need for human intervention in defining a fitting range for linear fits of density with temperature assumed for the liquid and glass phases across the simulated cooling. The definition of such fitting ranges then defines the estimate for the Tg as the intersection of linear fits. We eliminate this need for human intervention by leveraging the Shapiro–Wilk normality test and proposing an algorithm to define the fitting ranges and, consequently, Tg. Through this integration, we incorporate into our automated methodology that residuals must be normally distributed around zero for any fit, a requirement that must be met for any regression problem. Consequently, fitting ranges for realizing linear fits for each phase are statistically defined rather than visually inferred, obtaining an estimate for Tg without any human intervention. The method is also capable of finding multiple linear regimes across density vs temperature curves. We compare the predictions of our proposed method across multiple IL and semiconductor molecular dynamics simulation results from the literature and compare other proposed methods for automatically detecting Tg from density–temperature data. We believe that our proposed method would allow for more consistent predictions of Tg. We make this methodology available and open source through GitHub.

Chemistry↗
DOE OSTI2025

An experimental and computational study of thin-layer Rayleigh–Taylor instability development during deceleration with and without an externally applied magnetic field

The importance of mitigating the Rayleigh–Taylor instability (RTI) in inertial confinement fusion (ICF) is critical to successfully achieve high gain fusion yield. Consequently, understanding the seed mechanisms of RTI and the potential evolution of RTI in ICF relevant conditions is crucial. Single feature perturbations consistently demonstrate non-linear RTI evolution, for which an experimental platform on OMEGA-EP is developed. Manufacturing defects introduced into the target design require exploration of unanticipated changes to RTI development and an identification of targets that will still render quantifiable physics results. Consequently, it is presented that the inherent 3D nature of experimental targets necessitates 3D modeling for accurate design work and predictive modeling of experimental targets, especially when high resolution imaging diagnostics, like Fresnel Zone Plates, are utilized. A study of the morphology of the RTI evolution due to changing initial conditions and the presence of an externally applied magnetic field are also explored. Experimental data show thin-layer RTI morphology comparable to resistive magneto hydrodynamic 3D results. A discussion on the impacts of an externally applied magnetic field makes the case for continued efforts to observe a magnetic field's impact on RTI morphology.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

The impact of long-range dispersal on gene surfing

Range expansions lead to distinctive patterns of genetic variation in populations, even in the absence of selection. These patterns and their genetic consequences have been well studied for populations advancing through successive short-ranged migration events. However, most populations harbor some degree of long-range dispersal, experiencing rare yet consequential migration events over arbitrarily long distances. Although dispersal is known to strongly affect spatial genetic structure during range expansions, the resulting patterns and their impact on neutral diversity remain poorly understood. Here, we systematically study the consequences of long-range dispersal on patterns of neutral variation during range expansion in a class of dispersal models which spans the extremes of local (effectively short-ranged) and global (effectively well-mixed) migration. We find that sufficiently long-ranged dispersal leaves behind a mosaic of monoallelic patches, whose number and size are highly sensitive to the distribution of dispersal distances. We develop a coarse-grained model which connects statistical features of these spatial patterns to the evolution of neutral diversity during the range expansion. We show that growth mechanisms that appear qualitatively similar can engender vastly different outcomes for diversity: Depending on the tail of the dispersal distance distribution, diversity can be either preserved (i.e., many variants survive) or lost (i.e., one variant dominates) at long times. Our results highlight the impact of spatial and migratory structure on genetic variation during processes as varied as range expansions, species invasions, epidemics, and the spread of beneficial mutations in established populations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Measuring the effectiveness of high-performance Co-Optima biofuels on suppressing soot formation at high temperature

Soot emissions in combustion are unwanted consequences of burning hydrocarbon fuels. The presence of soot during and following combustion processes is an indication of incomplete combustion and has several negative consequences including the emission of harmful particulates and increased operational costs. Efforts have been made to reduce soot production in combustion engines through utilizing oxygenated biofuels in lieu of traditional nonoxygenated feedstocks. The ongoing Co-Optimization of Fuels and Engines (Co-Optima) initiative from the US Department of Energy (DOE) is focused on accelerating the introduction of affordable, scalable, and sustainable biofuels and high-efficiency, low-emission vehicle engines. The Co-Optima program has identified a handful of biofuel compounds from a list of thousands of potential candidates. In this study, a shock tube was used to evaluate the performance of soot reduction of five high-performance biofuels downselected by the Co-Optima program. Current experiments were performed at test conditions between 1,700 and 2,100 K and 4 and 4.7 atm using shock tube and ultrafast, time-resolve laser absorption diagnostic techniques. The combination of shock heating and nonintrusive laser detection provides a state-of-the-art test platform for high-temperature soot formation under engine conditions. Soot reduction was found in ethanol, cyclopentanone, and methyl acetate; conversely, an α-diisobutylene and methyl furan produced more soot compared to the baseline over longer test times. For each biofuel, several reaction pathways that lead towards soot production were identified. The data collected in these experiments are valuable information for the future of renewable biofuel development and their applicability in engines.

09 BIOMASS FUELS↗
DOE OSTI2022

Modeling the evolution of the US opioid crisis for national policy development

The opioid crisis remains one of the greatest public health challenges in the United States. The crisis is complex, with long delays and feedbacks between policy actions and their effects, which creates a risk of unintended consequences and complicates policy decision-making. We present SOURCE (Simulation of Opioid Use, Response, Consequences, and Effects), an operationally detailed national-level model of the opioid crisis, intended to enhance understanding of the crisis and guide policy decisions. Drawing on multiple data sources, SOURCE replicates how risks of opioid misuse initiation and overdose have evolved over time in response to behavioral and other changes and suggests how those risks may evolve in the future, providing a basis for projecting and analyzing potential policy impacts and solutions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A distinct RNA recognition mechanism governs Np 4 decapping by RppH

Dinucleoside tetraphosphates, often described as alarmones because their cellular concentration increases in response to stress, have recently been shown to function in bacteria as precursors to nucleoside tetraphosphate (Np 4 ) RNA caps. Removal of this cap is critical for initiating 5' end-dependent degradation of those RNAs, potentially affecting bacterial adaptability to stress; however, the predominant Np 4 decapping enzyme in proteobacteria, ApaH, is inactivated by the very conditions of disulfide stress that enable Np 4 -capped RNAs to accumulate to high levels. Here, in this study, we show that, in Escherichia coli cells experiencing such stress, the RNA pyrophosphohydrolase RppH assumes a leading role in decapping those transcripts, preferring them as substrates over their triphosphorylated and diphosphorylated counterparts. Unexpectedly, this enzyme recognizes Np 4 -capped 5' ends by a mechanism distinct from the one it uses to recognize other 5' termini, resulting in a one-nucleotide shift in substrate specificity. The unique manner in which capped substrates of this kind bind to the active site of RppH positions the δ-phosphate, rather than the β-phosphate, for hydrolytic attack, generating triphosphorylated RNA as the primary product of decapping. Consequently, a second RppH-catalyzed deprotection step is required to produce the monophosphorylated 5' terminus needed to stimulate rapid RNA decay. The unconventional manner in which RppH recognizes Np 4 -capped 5' ends and its differential impact on the rates at which such termini are deprotected as a prelude to RNA degradation could have major consequences for reprogramming gene expression during disulfide stress.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Self-consistent dispersal puts tight constraints on the spatiotemporal organization of species-rich metacommunities

Dispersal can be critical to the maintenance of ecosystems as it allows local communities to be recolonized after extinction. However, it remains unclear whether the extinction-mitigating effect of dispersal persists when the number of competing species is large. Based on a spatially explicit mathematical description of metacommunities, we show that when many species coexist, each species operates near its extinction threshold, barely surviving due to dispersal. This has general consequences for spatiotemporal abundance patterns. For short-range dispersal, species organize into fractal spatiotemporal extinction patterns characteristic of a directed percolation phase transition. As species approach their extinction threshold, biodiversity is very sensitive to perturbation, suggesting that dispersal within a metacommunity puts tight constraints on the robustness and evolution of species-rich metacommunities. Biodiversity is often attributed to a dynamic equilibrium between the immigration and extinction of species. This equilibrium forms a common basis for studying ecosystem assembly from a static reservoir of migrants—the mainland. Yet, natural ecosystems often consist of many coupled communities (i.e., metacommunities), and migration occurs between these communities. The pool of migrants then depends on what is sustained in the ecosystem, which, in turn, depends on the dynamic migrant pool. This chicken-and-egg problem of survival and dispersal is poorly understood in communities of many competing species, except for the neutral case—the “unified neutral theory of biodiversity.” Employing spatiotemporal simulations and mean-field analyses, we show that self-consistent dispersal puts rather tight constraints on the dynamic migration–extinction equilibrium. When the number of species is large, species are pushed to the edge of their global extinction, even when competition is weak. As a consequence, the overall diversity is highly sensitive to perturbations in demographic parameters, including growth and dispersal rates. When dispersal is short range, the resulting spatiotemporal abundance patterns follow broad scale-free distributions that correspond to a directed percolation phase transition. The qualitative agreement of our results for short-range and long-range dispersal suggests that this self-organization process is a general property of species-rich metacommunities. Our study shows that self-sustaining metacommunities are highly sensitive to environmental change and provides insights into how biodiversity can be rescued and maintained.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Partial PdAu nanoparticle embedding into TiO 2 support accentuates catalytic contributions from the Au/TiO 2 interface

Despite the broad catalytic relevance of metal–support interfaces, controlling their chemical nature, the interfacial contact perimeter (exposed to reactants), and consequently, their contributions to overall catalytic reactivity, remains challenging, as the nanoparticle and support characteristics are interdependent when catalysts are prepared by impregnation. Here, we decoupled both characteristics by using a raspberry-colloid-templating strategy that yields partially embedded PdAu nanoparticles within well-defined SiO 2 or TiO 2 supports, thereby increasing the metal–support interfacial contact compared to nonembedded catalysts that we prepared by attaching the same nanoparticles onto support surfaces. Between nonembedded PdAu/SiO 2 and PdAu/TiO 2 , we identified a support effect resulting in a 1.4-fold higher activity of PdAu/TiO 2 than PdAu/SiO 2 for benzaldehyde hydrogenation. Notably, partial nanoparticle embedding in the TiO 2 raspberry-colloid-templated support increased the metal–support interfacial perimeter and consequently, the number of Au/TiO 2 interfacial sites by 5.4-fold, which further enhanced the activity of PdAu/TiO 2 by an additional 4.1-fold. Theoretical calculations and in situ surface-sensitive desorption analyses reveal facile benzaldehyde binding at the Au/TiO 2 interface and at Pd ensembles on the nanoparticle surface, explaining the connection between the number of Au/TiO 2 interfacial sites (via the metal–support interfacial perimeter) and catalytic activity. Our results demonstrate partial nanoparticle embedding as a synthetic strategy to produce thermocatalytically stable catalysts and increase the number of catalytically active Au/TiO 2 interfacial sites to augment catalytic contributions arising from metal–support interfaces.

Lim, Kang Rui Garrick (ORCID:0000000321599844)↗