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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Electron-beam-driven chemical processes during liquid phase transmission electron microscopy

Liquid phase (or liquid cell) transmission electron microscopy (LP-TEM) has been established as a powerful tool for observing dynamic processes in liquids at nanometer to atomic length scales. However, the simple act of observation using electrons irreversibly alters the nature of the sample. A clear understanding of electron beam-driven processes during LP-TEM is required to interpret in situ observations and utilize the electron beam as a stimulus to drive nanoscale dynamic processes. In this review, we discuss recent advances toward understanding, quantifying, mitigating, and harnessing electron beam-driven chemical processes occurring during LP-TEM. We will highlight progress in several research areas, including modeling electron beam-induced radiolysis near interfaces, electron beam-induced nanocrystal formation, and radiation damage of soft materials and biomolecules.

Woehl, Taylor J.↗
DOE OSTI2016

Generalized quantum Fokker-Planck equation for photoinduced nonequilibrium processes with positive definiteness condition

This work provides a detailed derivation of a generalized quantum Fokker-Planck equation (GQFPE) appropriate for photo-induced quantum dynamical processes. The path integral method pioneered by Caldeira and Leggett (CL) [Physica A 121, 587 (1983)] is extended by utilizing a nonequilibrium influence functional applicable to different baths for the ground and the excited electronic states. Both nonequilibrium and non-Markovian effects are accounted for consistently by expanding the paths in the exponents of the influence functional up to the second order with respect to time. This procedure results in approximations involving only single time integrations for the exponents of the influence functional but with additional time dependent boundary terms that have been ignored in previous works. The boundary terms complicate the derivation of a time evolution equation but do not affect position dependent physical observables or the dynamics in the steady state limit. For an effective density operator with the boundary terms factored out, a time evolution equation is derived, through short time expansion of the effective action and Gaussian integration in analytically continued complex domain of space. This leads to a compact form of the GQFPE with time dependent kernels and additional terms, which renders the resulting equation to be in the Dekker form [Phys. Rep. 80, 1 (1981)]. Major terms of the equation are analyzed for the case of Ohmic spectral density with Drude cutoff, which shows that the new GQFPE satisfies the positive definiteness condition in medium to high temperature limit. Steady state limit of the GQFPE is shown to approach the well-known expression derived by CL in the high temperature and Markovian bath limit and also provides additional corrections due to quantum and non-Markovian effects of the bath.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Coupling Between the Thermosphere and the Stratosphere: the Role of Nitric Oxide

In order to understand the lower ionosphere and its probable control by dynamical processes, the behavior of nitric oxide below 100 km was investigated. A two dimensional model with coupled chemical and dynamical processes was constructed. Calculations based on the model reveal that the chemical conditions at the stratopause are related to the state of the thermosphere. This coupling mechanism can be partly explained by the downward transport of nitric oxide during the winter season, and consequently depends on the dynamical conditions in the mesosphere and in the lower thermosphere (mean circulation and waves). In summer, the photodissociation of nitric oxide plays an important role and the thermospheric NO abundance modulates the radiation field reaching the upper stratosphere. Perturbations in the nitric oxide concentration above the mesopause could therefore have an impact in the vicinity of the stratopause.

Brasseur, G.↗
DOE OSTI2017

Multi-scale modeling of carbon capture systems

The development and scale up of cost effective carbon capture processes is of paramount importance to enable the widespread deployment of these technologies to significantly reduce greenhouse gas emissions. The U.S. Department of Energy initiated the Carbon Capture Simulation Initiative (CCSI) in 2011 with the goal of developing a computational toolset that would enable industry to more effectively identify, design, scale up, operate, and optimize promising concepts. The first half of the presentation will introduce the CCSI Toolset consisting of basic data submodels, steady-state and dynamic process models, process optimization and uncertainty quantification tools, an advanced dynamic process control framework, and high-resolution filtered computationalfluid- dynamics (CFD) submodels. The second half of the presentation will describe a high-fidelity model of a mesoporous silica supported, polyethylenimine (PEI)-impregnated solid sorbent for CO 2 capture. The sorbent model includes a detailed treatment of transport and amine-CO 2 - H 2 O interactions based on quantum chemistry calculations. Using a Bayesian approach for uncertainty quantification, we calibrate the sorbent model to Thermogravimetric (TGA) data.

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

Resilient distributed state estimation with mobile agents: overcoming Byzantine adversaries, communication losses, and intermittent measurements

Applications in environmental monitoring, surveillance and patrolling typically require a network of mobile agents to collectively gain information regarding the state of a static or dynamical process evolving over a region. However, these networks of mobile agents also introduce various challenges, including intermittent observations of the dynamical process, loss of communication links due to mobility and packet drops, and the potential for malicious or faulty behavior by some of the agents. The main contribution of this paper is the development of resilient, fully-distributed, and provably correct state estimation algorithms that simultaneously account for each of the above considerations, and in turn, offer a general framework for reasoning about state estimation problems in dynamic, failure-prone and adversarial environments. Specifically, we develop a simple switched linear observer for dealing with the issue of time-varying measurement models, and resilient filtering techniques for dealing with worst-case adversarial behavior subject to time-varying communication patterns among the agents. Here, our approach considers both communication patterns that recur in a deterministic manner, and patterns that are induced by random packet drops. For each scenario, we identify conditions on the dynamical system, the patrols, the nominal communication network topology, and the failure models that guarantee applicability of our proposed techniques. Finally, we complement our theoretical results with detailed simulations that illustrate the efficacy of our algorithms in the presence of the technical challenges described above.

42 ENGINEERING↗
DOE OSTI2018

Incorporating Suborganismal Processes into Dynamic Energy Budget Models for Ecological Risk Assessment

Here, a working group at the National Institute for Mathematical and Biological Synthesis (NIMBioS) explored the feasibility of integrating 2 complementary approaches relevant to ecological risk assessment. Adverse outcome pathway (AOP) models provide “bottom-up” mechanisms to predict specific toxicological effects that could affect an individual's ability to grow, reproduce, and/or survive from a molecular initiating event. Dynamic energy budget (DEB) models offer a “top-down” approach that reverse engineers stressor effects on growth, reproduction, and/or survival into modular characterizations related to the acquisition and processing of energy resources. Thus, AOP models quantify linkages between measurable molecular, cellular, or organ-level events, but they do not offer an explicit route to integratively characterize stressor effects at higher levels of organization. While DEB models provide the inherent basis to link effects on individuals to those at the population and ecosystem levels, their use of abstract variables obscures mechanistic connections to suborganismal biology. To take advantage of both approaches, we developed a conceptual model to link DEB and AOP models by interpreting AOP key events as measures of damage-inducing processes affecting DEB variables and rates. We report on the type and structure of data that are generated for AOP models that may also be useful for DEB models. We also report on case studies under development that merge information collected for AOPs with DEB models and highlight some of the challenges. Finally, we discuss how the linkage of these 2 approaches can improve ecological risk assessment, with possibilities for progress in predicting population responses to toxicant exposures within realistic environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Ultrafast photoinduced charge carrier dynamics of L-cysteine and oleylamine stabilized CsPbBr3 perovskite quantum dots coupled with gold nanoparticles

We have synthesized L-cysteine and oleylamine stabilized CsPbBr3 perovskite quantum dots (PQDs) and coupled them with gold nanoparticles (AuNPs). The PQDs and AuNPs, as well as their hybrid nanostructures (HNS), were characterized using UV–visible (UV–vis) and photoluminescence (PL) spectroscopy. The UV–vis spectra show absorption bands of the HNS at 503 and 520 nm, attributed mainly to PQDs and AuNPs, respectively. The PQDs show a strong excitonic PL band peaked at 513 nm from PQDs. The HR-TEM results show the formation of hybrid structures between PQDs and AuNPs, which is also supported by the PL quenching of the PQDs by the coupled AuNPs. Ultrafast dynamics of the exciton and charge carriers in the HNS and pristine PQD were studied using femtosecond transient absorption. Multiexponential fitting of the dynamic data revealed the existence of shallow and deep trap states in pristine PQDs and ultrafast electron transfer from PQDs to AuNPs in the HNS. A kinetic model was proposed to account for the key dynamic processes involved and to extract the time for electron transfer from PQDs to AuNPs in the HNS, found to be ∼2 ps. Dynamic processes in pristine PQDs are largely unchanged by HNS formation with AuNPs.

Chemistry↗
DOE OSTI2016

Dynamical formation of the GW150914 binary black hole

We explore the possibility that GW150914, the binary black hole (BBH) merger recently detected by Advanced LIGO, was formed by gravitational interactions in the core of a dense star cluster. Using models of globular clusters (GCs) with detailed N-body dynamics and stellar evolution, we show that a typical cluster with a mass of 3×10{sup 5}M{sub ⊙} to 6×10{sup 5}M{sub ⊙} is optimal for forming GW150914-like BBHs that will merge in the local universe. We identify the most likely dynamical processes for forming GW150914 in such a cluster, and we show that the detection of GW150914 is consistent with the masses and merger rates expected for BBHs from GCs. Our results show that dynamical processes provide a significant and well-understood pathway for forming BBH mergers in the local universe. Understanding the contribution of dynamics to the BBH merger problem is a critical step in unlocking the full potential of gravitational-wave astronomy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

In situ coherent diffractive imaging

Coherent diffractive imaging (CDI) has been widely applied in the physical and biological sciences using synchrotron radiation, X-ray free-electron laser, high harmonic generation, electrons, and optical lasers. One of CDI’s important applications is to probe dynamic phenomena with high spatiotemporal resolution. Here, we report the development of a general in situ CDI method for real-time imaging of dynamic processes in solution. By introducing a time-invariant overlapping region as real-space constraint, we simultaneously reconstructed a time series of complex exit wave of dynamic processes with robust and fast convergence. We validated this method using optical laser experiments and numerical simulations with coherent X-rays. Our numerical simulations further indicated that in situ CDI can potentially reduce radiation dose by more than an order of magnitude relative to conventional CDI. With further development, we envision in situ CDI could be applied to probe a range of dynamic phenomena in the future.

47 OTHER INSTRUMENTATION↗
NASA NTRS1994

Unusual satellite-electron signature within the Uranian magnetosphere and its implications regarding whistler electron loss processes

It has been reported that during the outbound (nightside) portion of the Voyager 2 encounter with the Uranian magnetosphere, intense whistler mode emissions were observed near the magnetic equator (lambda(sub m) approx. 16 deg) and at L shell values between approx. 5.5 and approx. 9 R(sub U). Comprehensive calculations of whistler-driven pitch angle diffusion, in previous work, have yielded strong diffusion electron lifetimes of approx. 1 hour for 20 to 40 keV electrons. In this paper we report on an unusual and sharply defined charged particle feature that: (1) involved electrons between 22 and 35 keV, (2) was observed during the time period of the intense whistler mode observations, (3) was aligned very accurately and sharply with the minimum L shell position (L approx. 7.5) of the satellite Ariel, and (4) has an appearance that suggests that electrons were removed only at and beyond Ariel's minimum-L. On the basis of our conclusion that the signature was caused by electron interactions with either Ariel or materials distributed along Ariel's orbit, the signature could not have been generated for at least 10 hours prior to its observation. Thus the calculated whistler loss times are in apparent conflict with the signature observation. A scenario of events is proposed to explain the data that involves substormlike electron acceleration on the Uranian nightside and a subsequent sculpting of the electron spatial distributions via interactions with Ariel or materials distributed along Ariel's orbit. The possibility exists that the accurate alignment of the sharp electron feature with Ariel's minimum-L, and the absorptionlike character of the feature, are accidental, and that the feature is caused by dynamical processes (e.g., substorms). In this case the dynamical processes must be quite dissimilar to those occurring in the Earth's magnetosphere.

Mauk, B. H.↗
NASA NTRS2003

Application of Core Dynamics Modeling to Core-Mantle Interactions

Observations have demonstrated that length of day (LOD) variation on decadal time scales results from exchange of axial angular momentum between the solid mantle and the core. There are in general four core-mantle interaction mechanisms that couple the core and the mantle. Of which, three have been suggested likely the dominant coupling mechanism for the decadal core-mantle angular momentum exchange, namely, gravitational core-mantle coupling arising from density anomalies in the mantle and in the core (including the inner core), the electromagnetic coupling arising from Lorentz force in the electrically conducting lower mantle (e.g. D-layer), and the topographic coupling arising from non-hydrostatic pressure acting on the core-mantle boundary (CMB) topography. In the past decades, most effort has been on estimating the coupling torques from surface geomagnetic observations (kinematic approach), which has provided insights on the core dynamical processes. In the meantime, it also creates questions and concerns on approximations in the studies that may invalidate the corresponding conclusions. The most serious problem is perhaps the approximations that are inconsistent with dynamical processes in the core, such as inconsistencies between the core surface flow beneath the CMB and the CMB topography, and that between the D-layer electric conductivity and the approximations on toroidal field at the CMB. These inconsistencies can only be addressed with numerical core dynamics modeling. In the past few years, we applied our MoSST (Modular, Scalable, Self-consistent and Three-dimensional) core dynamics model to study core-mantle interactions together with geodynamo simulation, aiming at assessing the effect of the dynamical inconsistencies in the kinematic studies on core-mantle coupling torques. We focus on topographic and electromagnetic core-mantle couplings and find that, for the topographic coupling, the consistency between the core flow and the CMB topography is critical for correct evaluation of the coupling torque.

Kuang, Weijia↗
DOE OSTI2018

Shaping mitochondrial dynamics: The role of cAMP signalling

Highlights: • Mitochondrial dynamics are controlled by mitochondrial and cellular signalling pathways. • Mitochondria host cAMP/PKA signalling microdomains. • cAMP is a key player in the orchestration of mitochondrial dynamics. • PKA phosphorylation of mitochondrial targets regulates fission, mitophagy & motility. In recent years, our idea of mitochondria evolved from “mere” energy and metabolite producers to key regulators of many cellular functions. In order to preserve and protect their functional status, these organelles engage a number of dynamic processes that allow them to decrease accumulated burden and maintain their homeostasis. Indeed, mitochondria can unite (fusion), divide (fission), position themselves strategically in the cell (motility/trafficking) and if irreversibly damaged or dysfunctional eliminated (mitophagy). These dynamic processes can be controlled both by mitochondrial and cellular signalling pathways, hence allowing mitochondria to tune their function to the cellular needs. Among the regulatory mechanisms, reversible phosphorylation downstream the cyclic AMP (cAMP) signalling cascade was shown to deeply influence mitochondrial dynamics. This review explores the emerging evidence suggesting that cAMP is a key player in the orchestration of mitochondrial fusion/fission, motility and mitophagy, extending the repertoire of this second messenger, which is now recognised as a major regulator of mitochondrial homeostasis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Effect of magnetic fields on the methyl rotation in a paramagnetic cobalt( ii ) complex. Quasielastic neutron scattering studies

Molecular dynamics is a fundamental property of metal complexes. These dynamic processes, especially for paramagnetic complexes under external magnetic fields, are in general not well understood. Quasielastic neutron scattering (QENS) in 0–4 T magnetic fields has been used to study the dynamics of Co(acac) 2 (D 2 O) 2 (1- d 4 , acac = acetylacetonate). At 80–100 K, rotation of the methyl groups on the acac ligands is the dominant dynamical process. This rotation is slowed down by the magnetic field increase. Rotation times at 80 K are 5.6(3) × 10 –10 s at 0 T and 2.04(10) × 10 –9 s at 4 T. The QENS studies suggest that methyl groups in these paramagnetic Co(II) molecules do not behave as isolated units, which is consistent with results from earlier magnetic susceptibility studies indicating the presence of intermolecular interactions. DFT calculations show that unpaired electron spin density in 1 is dispersed to the atoms of both acac and H 2 O ligands. Methyl torsions in 1- d 4 have also been observed at 5–100 K in inelastic neutron spectroscopy (INS). In conclusion, the QENS and INS results here help understand the dynamics of the compound in the solid state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Subtropical middle atmosphere dynamics observed by the Chung Li radar

The Chung Li Radar (24.91 N; 121.24 E) has been operating since 1986. A five beam observational configuration was used on a regular basis to study the various dynamics processes in the atmosphere-lower stratosphere height region. Due to its geographical location, the annual Typhoon and Mei-Yu seasons provide good opportunities to study the various interesting dynamic processes such as instabilities, generation of gravity waves, wave mean field interaction, etc. Three dimensional air motions due to these fronts are presented. Special cases of gravity wave generation, propagation and their effects on the turbulent layers are discussed.

Fu, I. J.↗
NASA NTRS2018

Frequency-Domain Deconvolution for Flight Dynamics Applications

A deconvolution method is presented for estimating input data from measured output data and a model of the dynamic process involved. The method uses an optimal Wiener filter for separating the measured data into signal and noise components, and a high-accuracy Fourier transform for inverting the model dynamics in the frequency domain. The method is an extension of optimal Fourier smoothing, and uses a technique to enhance the contrast between the signal and noise spectra in designing the Wiener filter. The deconvolution method was applied to simulation and flight test data for the purposes of removing unwanted distortions introduced by signal-conditioning filters and sensor dynamics, and for reconstructing turbulence inputs from measured sensor data. Results indicated hat the method performs well given good signal-to-noise levels and accurate models of the dynamic process.

Grauer, Jared A.↗
DOE OSTI2024

Novel transition dynamics of topological solitons

Continuous phase transitions can be classified into ones characterized by local-order parameters and others that need additional topological constraints. The critical dynamics near the former transitions have been extensively studied, but the latter is less understood. We fill this gap in knowledge by studying the transition dynamics to a parity-breaking topological ground state called the chiral soliton lattice in quantum chromodynamics at finite temperature, baryon chemical potential, and an external magnetic field. We find a slowing down of the soliton’s translational motion as the critical magnetic field approaches, while the local relaxation rate to the solitonic state remains finite. The time required to converge to the stationary state strongly depends on the symmetry of the initial configuration, determining whether translational motion occurs during the dynamic process. Published by the American Physical Society 2024

Nishimura, Kentaro↗
DOE OSTI2020

Understanding the eco-geomorphologic feedback of coastal marsh under sea level rise: vegetation dynamic representations, processes interaction, and parametric sensitivity

A growing number of coastal eco-geomorphologic modeling studies have been conducted to understand coastal marsh evolution under sea-level rise (SLR). Although these models quantify marsh topographic change as a function of sedimentation and erosion, their representations of vegetation dynamics that control organic sedimentation differ. How vegetation dynamic schemes contribute to simulation outcomes is not well quantified. Additionally, the sensitivity of modeling outcomes to parameter selection in the available formulations has not been rigorously tested to date, especially under the influence of an accelerating SLR. In this paper, we used a coastal eco-geomorphologic model with different vegetation dynamic schemes to investigate the eco-geomorphologic feedbacks of coastal marshes and parametric sensitivity under SLR scenarios. We found that marsh platform relief increased with sea level rise rate. The simulations with different vegetation schemes exhibited different spatial-temporal variations in elevation and biomass. The nonlinear Spartina scheme presented the most resilient prediction with generally the highest marsh accretion and vegetation biomass, and the least elevation relief under SLR. But the linear Spartina scheme predicts the lowest unvegetated-vegetated ratio. We also found that vegetation-related parameters and sediment diffusivity, which were not well measured or discussed in previous studies, were identified as some of the most critical parameters. Additionally, the model sensitivity to vegetation-related parameters increased with SLR rates. The identified most sensitive parameters may inform how to appropriately choose modeling representations of key processes and parameters for different coastal marsh landscapes under SLR, and demonstrate the importance of future field measurements of these key parameters.

58 GEOSCIENCES↗
DOE OSTI2023

Direct Imaging of Antiferromagnet-Ferromagnet Phase Transition in van der Waals Antiferromagnet CrSBr

The advent of van der Waals (vdW) ferromagnetic (FM) and antiferromagnetic (AFM) materials offers unprecedented opportunities for spintronics and magneto-optic devices. Combining magnetic Kerr microscopy and density functional theory calculations, the AFM-FM transition is investigated and a surprising abnormal magneto-optic anisotropy in vdW CrSBr associated with different magnetic phases (FM, AFM, or paramagnetic state) is discovered. This unique magneto-optic property leads to different anisotropic optical reflectivity from different magnetic states, permitting direct imaging of the AFM Néel vector orientation and the dynamic process of the AFM-FM transition within a magnetic field. Using Kerr microscopy, not only the domain nucleation and propagation process is imaged but also the intermediate spin-flop state in the AFM-FM transition is identified. In conclusion, the unique magneto-optic property and clear identification of the dynamics process of the AFM-FM phase transition in CrSBr demonstrate the promise of vdW magnetic materials for future spintronic technology.

36 MATERIALS SCIENCE↗