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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optimizing Desalination Operations for Energy Flexibility

Despite the value of energy optimization in desalination processes, modeling dynamic operations for monthly billing periods has remained a computational challenge. This work proposes a framework for energy flexibility optimization, which includes new modeling features for independent operation of parallel skids, start-up delays associated with chemical stabilization, the consideration of industrial energy tariff structures, and inclusion of hourly electrical carbon intensities. This is done using a modular and computationally efficient formulation that guarantees a globally optimal solution with standard optimization solvers. In this study, the approach is demonstrated in two distinct case studies: a seawater desalination plant in Santa Barbara, CA, and an indirect potable reuse facility in San Jose, CA. Trends predicted from the model are validated against operational facility measurements from a demand response shutdown event. Preliminary results show that optimizing energy flexibility can result in 18.51% monthly cost savings over energy efficiency-optimized operation. The value extracted from a facility-wide shutdown during peak electricity price hours is hampered by start-up delays in post-treatment chemical stabilization. In cases in which a facility does not have much excess capacity, using a flow equalization tank or operating over a wide recovery range may be cost-effective.

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

Insights into the Structure and Dynamics of Metal–Organic Frameworks via Transmission Electron Microscopy

Metal–organic frameworks (MOFs) are hybrid materials composed of metal ions and organic linkers featuring high porosity, crystallinity, and chemical tunability at multiple length scales. Here, a recent advancement in transmission electron microscopy (TEM) and its direct application to MOF structure–property relationships have changed how we consider rational MOF design and development. Herein, we provide a perspective on TEM studies of MOFs and highlight the utilization of state-of-the-art TEM technologies to explore dynamic MOF processes and host–guest interactions. Additionally, we provide thoughts on what the future holds for TEM in the study of MOFs.

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

Ultrafast Proton-Coupled Electron Transfer Reactions at Unit Quantum Yield

Proton-coupled electron transfer (PCET) reactions mediate essential biological energy-conversion processes, yet dynamical experiments that distinguish concerted electron/proton motion from sequential electron-transfer/proton-transfer pathways are unprecedented on ultrafast time scales. Here we report a tightly coupled donor–spacer–acceptor assembly, NDI-Sp-PhOH/BI, that enables direct interrogation of light-triggered and ultrafast PCET dynamics. Photoexcitation of the naphthalene diimide chromophore drives charge separation forming NDI radical anion and benzimidazolium phenoxy radical (PhO●/BIH+) products with a 440 fs time constant, followed by thermal charge recombination on a 5 ps time scale. Transient visible/near-infrared and mid-infrared spectroscopies independently track electron and proton motion and reveal coincident formation and decay of the charge-separated PCET products, excluding detectable phenol radical cation or phenoxide intermediates expected for sequential electron transfer-proton transfer (ET-PT) pathways. Surface-hopping quasiclassical trajectory simulations demonstrate rapid proton relocation coupled to evolution from locally excited to charge-transfer states, congruent with a concerted mechanism. These combined spectroscopic and computational results establish NDI-Sp-PhOH/BI as an archetype for ultrafast, concerted PCET occurring with unit quantum yield; further, because this platform provides distinct electronic and vibrational spectroscopic handles in its ground, electronically excited, and charge-separated states, it provides new opportunities to characterize mechanistic crossover in biomimetic PCET systems.

10 SYNTHETIC FUELS↗
DOE OSTI2019

Dynamic Reorganization and Confinement of Ti IV Active Sites Controls Olefin Epoxidation Catalysis on Two-Dimensional Zeotypes

The effect of dynamic reorganization and confinement of isolated Ti IV catalytic centers supported on silicates is investigated for olefin epoxidation. Active sites consist of grafted single-site calix[4]arene–Ti IV centers or their calcined counterparts. Their location is synthetically controlled to be either unconfined at terminal T-atom positions (denoted as type-(i)) or within confining 12-MR pockets (denoted as type-(ii); diameter ~7 Å, volume ~185 Å 3 ) composed of hemispherical cavities on the external surface of zeotypes with *-SVY topology. Electronic structure calculations (density functional theory) indicate that active sites consist of cooperative assemblies of TiIV centers and silanols. When active sites are located at unconfined type-(i) environments, the rate constants for cyclohexene epoxidation (323 K, 0.05 mM TiIV, 160 mM cyclohexene, 24 mM tert-butyl hydroperoxide) are 9 ± 2 M –2 s –1 ; whereas within confining type-(ii) 12-MR pockets, there is a ~5-fold enhancement to 48 ± 8 M –2 s –1 . When a mixture of both environments is initially present in the catalyst resting state, the rate constants reflect confining environments exclusively (40 ± 11 M–2 s–1), indicating that dynamic reorganization processes lead to the preferential location of active sites within 12-MR pockets. While activation enthalpies are ΔH ‡ app = 43 ± 1 kJ mol–1 irrespective of active site location, confining environments exhibit diminished entropic barriers (ΔS ‡ app = -68 J mol –1 K –1 for unconfined type-(i) vs -56 J mol –1 K –1 for confining type-(ii)), indicating that confinement leads to more facile association of reactants at active sites to form transition state structures (volume ~ 225 Å 3 ). These results open new opportunities for controlling reactivity on surfaces through partial confinement on shallow external-surface pockets, which are accessible to molecules that are too bulky to benefit from traditional confinement within micropores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

An Overview of Interactions and Feedbacks Between Ice Sheets and the Earth System

Abstract Ice sheet response to forced changes—such as that from anthropogenic climate forcing—is closely regulated by two‐way interactions with other components of the Earth system. These interactions encompass the ice sheet response to Earth system forcing, the Earth system response to ice sheet change, and feedbacks resulting from coupled ice sheet/Earth system evolution. Motivated by the impact of Antarctic and Greenland ice sheet change on future sea level rise, here we review the state of knowledge of ice sheet/Earth system interactions and feedbacks. We also describe emerging observation and model‐based methods that can improve understanding of ice sheet/Earth system interactions and feedbacks. We particularly focus on the development of Earth system models that incorporate current understanding of Earth system processes, ice dynamics, and ice sheet/Earth system couplings. Such models will be critical tools for projecting future sea level rise from anthropogenically forced ice sheet mass loss.

Fyke, Jeremy↗
DOE OSTI2025

A layered Prussian blue analogue as fast-charging negative electrode material for lithium-ion batteries

The simultaneous achievement of fast-charging and high specific capacity remains a critical challenge for lithium-ion battery negative electrodes. Here we report a layered manganese-based Prussian blue analogue, synthesized through vacancy control and subsequent thermal transformation. As a conversion-type negative electrode, this material exhibits high-rate performance, delivering a specific capacity of 510 mAh g −1 at a specific current of 8 A g −1 , and operates at a moderate average voltage of approximately 1.2 V vs. Li/Li + , which mitigates lithium plating risks. This high-rate capability stems from the analogue’s specific linkage configurations, which facilitate a high content of active transition metal and strong Li+ adsorption at nitrogen sites. The high transition metal content enables a high reversible capacity, while strong Li + adsorption promotes an efficient initial crystalline-to-amorphous transformation. This process induces dynamically reversible component migration during subsequent cycling, thereby enhancing conversion reaction kinetics. Our findings provide insights into the application of Prussian blue analogues as fast-charging negative electrode materials. The development of fast-charging and high-capacity negative electrodes is critical for advanced lithium-ion batteries. Here, authors use a vacancy engineering strategy to develop a layered Prussian blue analogue with competitive rate capability, delivering a specific capacity of 510 mAh g −1 at a specific current of 8 A g −1 .

25 ENERGY STORAGE↗
DOE OSTI2020

Mineralogy of microbially induced calcium carbonate precipitates formed using single cell drop-based microfluidics

Microbe-mineral interactions are ubiquitous and can facilitate major biogeochemical reactions that drive dynamic Earth processes such as rock formation. One example is microbially induced calcium carbonate precipitation (MICP) in which microbial activity leads to the formation of calcium carbonate precipitates. A majority of MICP studies have been conducted at the mesoscale but fundamental questions persist regarding the mechanisms of cell encapsulation and mineral polymorphism. Here, we are the first to investigate and characterize precipitates on the microscale formed by MICP starting from single ureolytic E. coli MJK2 cells in 25 µm diameter drops. Mineral precipitation was observed over time and cells surrounded by calcium carbonate precipitates were observed under hydrated conditions. Using Raman microspectroscopy, amorphous calcium carbonate (ACC) was observed first in the drops, followed by vaterite formation. ACC and vaterite remained stable for up to 4 days, possibly due to the presence of organics. The vaterite precipitates exhibited a dense interior structure with a grainy exterior when examined using electron microscopy. Autofluorescence of these precipitates was observed possibly indicating the development of a calcite phase. The developed approach provides an avenue for future investigations surrounding fundamental processes such as precipitate nucleation on bacteria, microbe-mineral interactions, and polymorph transitions.

58 GEOSCIENCES↗
DOE OSTI2025

Sustained strain applied at high rates drives dynamic tensioning in epithelial cells

Epithelial cells experience long lasting loads of different magnitudes and rates. How they adapt to these loads strongly impacts tissue health. Yet, much remains unknown about the evolution of cellular stress in response to sustained strain. Here, by subjecting cell pairs to sustained strain, we report a bimodal stress response, where in addition to the typically observed stress relaxation, a subset of cells exhibits a dynamic tensioning process with significant elevation in stress within 100 s, resembling active pulling-back in muscle fibers. Strikingly, the fraction of cells exhibiting tensioning increases with increasing strain rate. The tensioning response is accompanied by actin remodeling, and perturbation to actin abrogates it, supporting cell contractility’s role in the response. Collectively, our data show that epithelial cells adjust their tensional states over short timescales in a strain-rate dependent manner to adapt to sustained strains, demonstrating that the active pulling-back behavior could be a common protective mechanism against environmental stress.

bioinformatics↗
DOE OSTI2025

Kelvin probe force microscopy under ambient conditions

Kelvin probe force microscopy (KPFM) is a technique derived from atomic force microscopy that provides maps of surface potential or work function differences across material systems, with nanometre-scale resolution. KPFM is a useful tool for investigating electrical phenomena such as dipole orientation, interfacial charge transfer, charge accumulation, band bending and doping levels. This Primer aims to provide an overview of typical ambient-condition KPFM measurements, covering their underlying principles, experimental implementations and wide-ranging applications. Key KPFM variants, including amplitude and frequency modulation, heterodyne detection schemes and innovative open loop and pulsed force techniques, are discussed, with practical guidance on optimizing signal acquisition and reducing errors. Specialized approaches, such as time-resolved KPFM and multimodal KPFM, are discussed for their ability to capture dynamic charge processes and chemical information, respectively. Here, we highlight recent advances in KPFM applications, spanning metal alloys, soft matter, ferroelectrics, photovoltaics and 2D materials, showcasing its versatility across research domains. By addressing current limitations and identifying future opportunities, this Primer underscores the transformative potential of KPFM in advancing the understanding of nanoscale electrical phenomena.

Zahmatkeshsaredorahi, Amirhossein [Lehigh Univ., B↗
DOE OSTI2015

Dynamic near-field optical interaction between oscillating nanomechanical structures

Near-field optical techniques exploit light-matter interactions at small length scales for mechanical sensing and actuation of nanomechanical structures. Here, we study the optical interaction between two mechanical oscillators—a plasmonic nanofocusing probe-tip supported by a low frequency cantilever, and a high frequency nanomechanical resonator—and leverage their interaction for local detection of mechanical vibrations. The plasmonic nanofocusing probe provides a confined optical source to enhance the interaction between the two oscillators. Dynamic perturbation of the optical cavity between the probe-tip and the resonator leads to nonlinear modulation of the scattered light intensity at the sum and difference of their frequencies. This double-frequency demodulation scheme is explored to suppress unwanted background and to detect mechanical vibrations with a minimum detectable displacement sensitivity of 0.45pm/Hz 1/2 , which is limited by shot noise and electrical noise. We explore the demodulation scheme for imaging the bending vibration mode shape of the resonator with a lateral spatial resolution of 20nm. We also demonstrate the time-resolved aspect of the local optical interaction by recording the ring-down vibrations of the resonator at frequencies of up to 129MHz. The near-field optical technique is promising for studying dynamic mechanical processes in individual nanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Reprobing the mechanism of negative thermal expansion in siliceous faujasite

A combination of Rietveld refinement and PDF analysis of total neutron scattering data are used to provide further insight into the negative thermal expansion mechanism of siliceous faujasite. The negative thermal expansion mechanism of siliceous faujasite is attributed to the transverse vibrations of bridging oxygen atoms resulting in the coupled librations of the SiO 4 tetrahedra. The constituent SiO 4 tetrahedra are revealed to expand in size with temperature which is a behaviour that has not been determined directly previously and they are also shown to undergo some distortion as temperature is increased. However, these distortions are not distinct enough in any geometric manner for the average behaviour of the SiO 4 tetrahedra not to be considered as that of a rigid units. The work further displays the benefits of using total scattering experiments to unveil the finer details of dynamic thermomechanical processes within crystalline materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Uranyl fluorescence in acidic solution: quenching effects by tetramethylammonium (TMA + )

The quenching of uranyl luminescence by various cation species was studied in aqueous media at low pH. Solutions with different nitrate salts, held at constant uranyl nitrate, nitric acid, and ion concentration, were tested to examine the quenching effects of the cations from the nitrate salts. Alkali metal (Li + , Na + , Rb + ) and quaternary ammonium cations (NH 4 + ), (CH 3 ) 4 N + (TMA + ), (C 2 H 5 ) 4 N + (TEA + ) were investigated. Solutions containing TMA + reduced the lifetime of uranyl fluorescence significantly more than the other cations. Uranyl emission spectra also showed that TMA + increased the complex formation between uranyl and nitrate ions. Fluorescence decay lifetime measurements for most solutions yielded values between 1.4–1.9 μs at 20 °C, while 1.8 M TMA + reduced the lifetime of uranyl fluorescence to 0.6 μs. Decay rate versus concentration data (Stern–Volmer plots) indicated a dynamic quenching process with increasing fluorescence decay rates at higher cation concentrations for Li + , TMA + , and TEA + . The temperature dependencies of the decay rates and the kinetics in D 2 O were also examined.

Persinger, Thomas D. [Argonne National Laboratory ↗
DOE OSTI2026

Unravelling chemical pathways of H 2 on Ga 2 O 3 surfaces with spectro-electrochemistry

This work highlights the capability of coupled spectroscopic and electrochemical techniques to probe dynamic surface processes under realistic operating conditions. By simultaneously employing in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and electrochemical impedance spectroscopy (EIS), we elucidate the mechanistic interaction between Ga 2 O 3 and hydrogen under elevated temperatures in a low-oxygen environment. This novel spectro-electrochemical approach allows chemistry to be correlated with the surface charge density of Ga 2 O 3 . Our results reveal a concentration-dependent transition in reaction pathway. At low concentrations, hydrogen reacts with ambient oxygen to form surface hydroxyls. At intermediate concentrations, hydrogen interacts with surface adsorbed oxygen to generate hydroxyl groups along with reducing the surface. Finally, at high H 2 concentrations, hydrogen reduces both hydroxyls and surface oxygen, leading to a highly conductive grain surface. As a result, hydrides form on the reduced Ga 2 O 3 surface. The gained insights are relevant for heterogeneous catalysis and gas sensing.

08 HYDROGEN↗
DOE OSTI2015

Simulation and characterization of a laterally-driven inertial micro-switch

A laterally-driven inertial micro-switch was designed and fabricated using surface micromachining technology. The dynamic response process was simulated by ANSYS software, which revealed the vibration process of movable electrode when the proof mass is shocked by acceleration in sensitive direction. The test results of fabricated inertial micro-switches with and without anti-shock beams indicated that the contact process of micro-switch with anti-shock beams is more reliable than the one without anti-shock beams. The test results indicated that three contact signals had been observed in the contact process of the inertial switch without anti-shock beams, and only one contact signal in the inertial switch with anti-shock beams, which demonstrated that the anti-shock beams can effectively constrain the vibration in non-sensitive direction.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Dynamics of the phase formation process upon the low temperature selenization of Cu/In-multilayer stacks

Phase reactions occurring during a low temperature selenization of thin In/Cu-multilayer stacks were investigated by ex-situ x-ray diffraction (XRD) and energy dispersive x-ray spectroscopy (EDS). Therefore, dc-sputtered In/Cu-multilayers onto molybdenum coated soda lime glass were selenized in a high vacuum system at temperatures between 260 and 340 °C with different dwell times and selenium supply. The combination of the results of the phase analysis by XRD and the measurements of the in-depth elemental distribution by EDS allowed a conclusion on the occurring reactions within the layer depth. We found two CuInSe{sub 2} formation processes depending on the applied temperature. Already, at a heater temperature of 260 °C, the CuInSe{sub 2} formation can occur by the reaction of Cu{sub 2−x}Se with In{sub 4}Se{sub 3} and Se. At 340 °C, CuInSe{sub 2} is formed by the reaction of Cu{sub 2−x}Se with InSe and Se. Because both reactions need additional selenium, the selenium supply during the selenization can shift the reaction equilibria either to the metal binaries side or to the CuInSe{sub 2} side. Interestingly, a lower selenium supply shifts the equilibrium to the CuInSe{sub 2} side, because the amount of selenium incorporated into the metallic layer is higher for a lower selenium supply. Most likely, a larger number of grain boundaries are the reason for the stronger selenium incorporation. The results of the phase formation studies were used to design a two stage selenization process to get a defined structure of an indium selenide- and a copper selenide-layer at low temperatures as the origin for a controlled interdiffusion to form the CuInSe{sub 2}-absorber-layer at higher temperatures. The approach delivers a CuInSe{sub 2} absorber which reach total area efficiencies of 11.8% (13.0% active area) in a CuInSe{sub 2}-thin-film solar cell. A finished formation of CuInSe{sub 2} at low temperature was not observed in our experiments but is probably possible for longer dwell times.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Coalescence of silver clusters by immersion in diluted HF solution

The galvanic displacement deposition of silver on H-terminated Si (100) in the time scale of seconds is instantaneous and characterized by a cluster density of 10{sup 11}-10{sup 12} cm{sup −2}. The amount of deposited Ag follows a t{sup 1/2} dependence in agreement with a Cottrell diffusion limited mechanism. At the same time, during the deposition, the cluster density reduces by a factor 5. This behavior is in contrast with the assumption of immobile clusters. We show in the present work that coalescence and aggregation occur also in the samples immersed in the diluted hydrofluoric acid (HF) solution without the presence of Ag{sup +}. Clusters agglomerate according to a process of dynamic coalescence, typical of colloids, followed by atomic redistribution at the contact regions with the generation of multiple internal twins and stacking-faults. The normalized size distributions in terms of r/r{sub mean} follow also the prediction of the Smoluchowski ripening mechanism. No variation of the cluster density occurs for samples immersed in pure H{sub 2}O solution. The different behavior might be associated to the strong attraction of clusters to oxide-terminated Si surface in presence of water. The silver clusters are instead weakly bound to hydrophobic H-terminated Si in presence of HF. HF causes then the detachment of clusters and a random movement on the silicon surface with mobility of about 10{sup −13} cm{sup 2}/s. Attractive interaction (probably van der Waals) among particles promotes coarsening.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Dynamical description of the fission process using the TD-BCS theory

The description of fission remains a challenge for nuclear microscopic theories. The time-dependent Hartree-Fock approach with BCS pairing is applied to study the last stage of the fission process. A good agreement is found for the one-body observables: the total kinetic energy and the average mass asymmetry. The non-physical dependence of two-body observables with the initial shape is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

In-situ transmission electron microscopy imaging of formation and evolution of Li{sub x}WO{sub 3} during lithiation of WO{sub 3} nanowires

The phase transition from monoclinic WO{sub 3} to cubic Li{sub x}WO{sub 3} during lithiation of WO{sub 3} is one of the key features for tungsten oxide as the most used electrochromic material. Conventionally, the lithium intercalation of WO{sub 3} has been studied by building generic layered electrochromic device combining with structural characterization and electrochemistry measurement at macro scale. In-situ transmission electron microscopy (in-situ TEM) has been proposed as a method for revealing the detailed mechanism of structural, physical, and chemical properties. Here, we use in-situ TEM method to investigate the formation and evolution of Li{sub x}WO{sub 3} in real-time during the electrochemical lithiation of WO{sub 3} nanowires. The dynamic lithiation process is recorded by TEM imaging, diffraction, and electron energy loss spectroscopy. The WO{sub 3}-Li{sub x}WO{sub 3} phase boundary of reaction front has been observed at high resolution. The timeliness of crystallinity of Li{sub x}WO{sub 3} and the intercalation channels for Li ions are also identified. Moreover, the co-existence of both polycrystalline Li-poor area and amorphous Li-rich phases of Li{sub x}WO{sub 3} was found. Our results provide an insight into the basic lithiation process of WO{sub 3}, which is significantly important for understanding the electrochromic mechanism of tungsten oxide.

36 MATERIALS SCIENCE↗