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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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NASA NTRS1987

A vector-based failure detection and isolation algorithm for a dual fail-operational redundant strapdown inertial measurement unit

A vector-based failure detection and isolation technique for a skewed array of two degree-of-freedom inertial sensors is developed. Failure detection is based on comparison of parity equations with a threshold, and isolation is based on comparison of logic variables which are keyed to pass/fail results of the parity test. A multi-level approach to failure detection is used to ensure adequate coverage for the flight control, display, and navigation avionics functions. Sensor error models are introduced to expose the susceptibility of the parity equations to sensor errors and physical separation effects. The algorithm is evaluated in a simulation of a commercial transport operating in a range of light to severe turbulence environments. A bias-jump failure level of 0.2 deg/hr was detected and isolated properly in the light and moderate turbulence environments, but not detected in the extreme turbulence environment. An accelerometer bias-jump failure level of 1.5 milli-g was detected over all turbulence environments. For both types of inertial sensor, hard-over, and null type failures were detected in all environments without incident. The algorithm functioned without false alarm or isolation over all turbulence environments for the runs tested.

Morrell, Frederick R.↗

NASA NTRS2015

An Integrated 0-1 Hour First-Flash Lightning Nowcasting, Lightning Amount and Lightning Jump Warning Capability

Lightning one of the most dangerous weather-related phenomena, especially as many jobs and activities occur outdoors, presenting risk from a lightning strike. Cloud-to-ground (CG) lightning represents a considerable safety threat to people at airfields, marinas, and outdoor facilities-from airfield personnel, to people attending outdoor stadium events, on beaches and golf courses, to mariners, as well as emergency personnel. Holle et al. (2005) show that 90% of lightning deaths occurred outdoors, while 10% occurred indoors despite the perception of safety when inside buildings. Curran et al. (2000) found that nearly half of fatalities due to weather were related to convective weather in the 1992-1994 timeframe, with lightning causing a large component of the fatalities, in addition to tornadoes and flash flooding. Related to the aviation industry, CG lightning represents a considerable hazard to baggage-handlers, aircraft refuelers, food caterers, and emergency personnel, who all become exposed to the risk of being struck within short time periods while convective storm clouds develop. Airport safety protocols require that ramp operations be modified or discontinued when lightning is in the vicinity (typically 16 km), which becomes very costly and disruptive to flight operations. Therefore, much focus has been paid to nowcasting the first-time initiation and extent of lightning, both of CG and of any lightning (e.g, in-cloud, cloud-to-cloud). For this project three lightning nowcasting methodologies will be combined: (1) a GOESbased 0-1 hour lightning initiation (LI) product (Harris et al. 2010; Iskenderian et al. 2012), (2) a High Resolution Rapid Refresh (HRRR) lightning probability and forecasted lightning flash density product, such that a quantitative amount of lightning (QL) can be assigned to a location of expected LI, and (3) an algorithm that relates Pseudo-GLM data (Stano et al. 2012, 2014) to the so-called "lightning jump" (LJ) methodology (Shultz et al. 2011) to monitor lightning trends and to anticipate/forecast severe weather (hail > or =2.5 cm, winds > or =25 m/s, tornadoes). The result will be a time-continuous algorithm that uses GOES satellite, radar fields, and HRRR model fields to nowcast first-flash LI and QL, and subsequently monitors lightning trends on a perstorm basis within the LJ algorithm for possible severe weather occurrence out to > or =3 hours. The LI-QL-LJ product will also help prepare the operational forecast community for Geostationary Lightning Mapper (GLM) data expected in late 2015, as these data are monitored for ongoing convective storms. The LI-QL-LJ product will first predict where new lightning is highly probable using GOES imagery of developing cumulus clouds, followed by n analysis of NWS (dual-polarization) radar indicators (reflectivity at the -10 C altitude) of lightning occurrence, to increase confidence that LI is immanent. Once lightning is observed, time-continuous lightning mapping array and Pseudo-GLM observations will be analyzed to assess trends and the severe weather threat as identified by trends in lightning (i.e. LJs). Additionally, 5- and 15-min GOES imagery will then be evaluated on a per-storm basis for overshooting and other cloud-top features known to be associated with severe storms. For the processing framework, the GOES-R 0-1 hour convective initiation algorithm's output will be developed within the Warning Decision Support System - Integrated Information (WDSS-II) tracking tool, and merged with radar and lightning (LMA/Psuedo-GLM) datasets for active storms. The initial focus of system development will be over North Alabama for select lightning-active days in summer 2014, yet will be formed in an expandable manner. The lightning alert tool will also be developed in concert with National Weather Service (NWS) forecasters to meet their needs for real-time, accurate first-flash LI and timing, as well as anticipated lightning trends, amounts, continuation and cessation, so to provide key situational awareness and decision support information. The NASA Short-term Prediction Research and Transition (SPoRT) Center will provide important logistical and collaborative support and training, involving interactions with the NWS and broader user community.

Mecikalski, John↗

NASA NTRSDate not supplied

Cabin Crew Alertness and Performance During Long-Haul Flights

INTRODUCTION: -Sleep loss and circadian disruption pose a significant risk in aviation. -Previous literature has shown that inflight rest facilities influence alertness and performance among pilots, but few studies have evaluated cabin crew. -The aim of this research was to assess alertness and performance among cabin crew members sleeping in different rest locations during a long-haul out-and-back trip. METHODS: -Twenty-nine cabin crewmembers flew the same long-haul route (outbound and inbound). -Participants were randomly assigned to fly on an aircraft with a bunk in both directions or to fly an aircraft with a bunk in one direction and with a high comfort jump seat (HCJS) in the other direction. -Throughout the study they completed a Karolinska Sleepiness Scale (KSS) and a 5-minute Psychomotor Vigilance Task (PVT) at the beginning and at the end of each flight. RESULTS: -A series of mixed-effects models were performed to assess the changes in KSS and PVT when crewmembers slept in the bunk during both directions of flight (bunk-only) compared to when sleep was obtained in the HCJS during one direction and bunk in the other (bunk + HCJS). -There was no significant difference in KSS alertness between the two conditions. - There were no significant differences in PVT response speed or lapses between the two conditions. CONCLUSIONS: -Limitations: small number of participants. Our study stopped abruptly because of the COVID-19 pandemic which limited our sample size. -Further research is needed to understand how other factors such as duty start time and workload might influence the sleep of cabin crewmembers during long-haul flights.

long-haul↗

DOE OSTI2022

High concentrations of ice: Investigations using polarimetric radar observations combined with in situ measurements and cloud modeling (Final Report)

This DOE-funded joint project had the over-arching goal of understanding the reasons for observed size distributions of ice particles in cold clouds. Its approach involves the use of cloud models and field observations by radar and aircraft of real storms. The project addresses three major research objectives: (1) Utilize a novel polarimetric radar technique to retrieve size distributions and amounts of ice from radar data collected during the previous DOE ARM field campaigns; (2) Evaluate the results of ice microphysical retrievals using available in situ aircraft measurements and other remote sensors (e.g., vertically pointing cloud radars and wind profilers); (3) Improve the treatment of microphysical processes leading to cloud glaciation and ice multiplication in numerical cloud models. The study was performed by three research organizations: University of Oklahoma, The Hebrew University of Jerusalem, Israel, and Lund University, Sweden. The Israel and Swedish partners were funded by the sub-awards from the University of Oklahoma. Cloud modeling studies have been performed by the research teams at The Hebrew University of Jerusalem (HUJ) and Lund University to identify the origins of high concentrations of cloud ice in areas of high ice water content (HIWC). The Hebrew University Cloud Model (HUCM) with full spectral bin microphysics and the Lund University aerosol-cloud (AC) model with a hybrid bin / bulk microphysics scheme complementing HUCM were utilized for simulations. Both research teams had particular focus on secondary ice production (SIP) as one of the possible sources of enhanced ice concentration. The HUJ group suggested a novel concept of ice multiplication during droplet freezing. It is assumed that splintering and droplet fragmentation during droplet freezing takes place because of dendritic growth within a supercooled drop. The resulting simulations of SIP generated small ice in concentrations exceeding hundreds per liter similar to what was observed in the HIWC regions of the tropical storms. The Lund team explored the SIP mechanisms such as breakup of ice particles due to ice-ice collisions and ice sublimation that are expected to dominate the continental storms. They also quantified the impact of homogeneous nucleation of cloud droplets on the total number concentration of ice at very low temperatures near the tops of the clouds. Additionally, the Lund AC model is able to simulate the effect of aerosols of various types (including biological) on the cloud life cycle and the corresponding ice production. The HUCM / AC model was used to simulate one of the “golden” cases of the DOE MC3E campaign on 20 May 2011. The model output was converted into the fields of polarimetric radar variables using the polarimetric radar forward operator developed at the University of Oklahoma and compared with radar observations and in situ microphysical measurements onboard research aircraft. It was demonstrated that specific differential phase KDP is the best radar parameter to identify the HIWC areas and quantify the corresponding ice parameters. For the first time, the shape of the vertical profile of KDP was realistically reproduced by the cloud model with the KDP maximum in the dendritic growth layer (DGL) centered at the -15°C isotherm. The University of Oklahoma team has developed a methodology for polarimetric radar retrievals of such microphysical parameters of ice as ice water content (IWC), mean volume diameter (Dm), and total number concentration (Nt) of ice particles. These retrievals have been validated using in situ aircraft measurements during 6 field campaigns and proved to be quite robust and reliable. This allowed to build the first climatology of the vertical profiles of polarimetric radar variables and retrieved microphysical parameters for the three types of weather systems: continental MCSs, maritime MCSs, and tropical cyclones / hurricanes (Hu and Ryzhkov 2022). The data were collected by a multitude of the WSR-88D radars in 13 continental and 10 maritime MCSs and 11 landfalling hurricanes. The HIWC areas were identified within the examined storms and the corresponding “HIWC statistics” was compared with the “background” one without HIWC. An overarching conclusion of the study is that maritime tropical storms (MCSs and hurricanes) are characterized by smaller size ice in higher concentration compared to the continental MCSs. High ice water content in the HIWC areas is primarily caused by a strong jump in a number concentration of ice particles rather than the increase of their size compared to the “background” environment. This may point to the homogeneous nucleation of excessive amounts of supercooled droplets and / or secondary ice production as the possible origins of HIWC. Such a climatology provides a good observational reference for the modelers to evaluate the performance of their models. As an example, the in-depth analysis of the 20 May 2011 MC3E case shows that the advanced cloud models developed in the course of this study still tend to underestimate the number concentration of ice in the HIWC areas although they succeed in reproducing realistically looking vertical profiles of IWC and Nt. The results of the project research are summarized in 13 journal papers.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

On the Effect of Beating during Nonlinear Frequency Chirping

Spectroscopic analyses of energetic particle (EP) driven bursts of MHD fluctuations in magnetically confined plasmas often exhibit chirps that occur simultaneously in groups of two or more. While the superposition of oscillations at multiple frequencies necessarily causes beating in the signal acquired by a localized external probe, self-consistent hybrid simulations of chirping EP modes in a JT-60U tokamak plasma have demonstrated the possibility of global beating, where the mode's electromagnetic field vanishes globally between beats and reappears with opposite phase [Bierwage et al., Nucl. Fusion 57, 016036 (2017)]. This implies that there can be a single coherent field mode that oscillates at multiple frequencies simultaneously when it is resonantly driven by multiple density waves in EP phase space. Conversely, this means that the EP density waves are mutually coupled and interfere with each other via the jointly driven field, a mechanism ignored in some theories of chirping. In this thesis-style treatise, we study the role of field pulsations in general and beating in particular using the Hamiltonian guiding center orbit-following code ORBIT with a reduced wave-particle interaction model in realistic geometry. Beating is found to drive the evolution of EP phase space structures. Additionally, a key mechanism is the pulsation of effective phase space islands combined with the alternation of their effective O- and X-points due to phase jumps between each beat. Observations: (1) Beating causes density wave fronts to advance radially in a pulsed manner and the resulting chirps become staircase-like. (2) The pulsations facilitate convective transfer of material between neighboring layers of phase space density waves. On the one hand, this may inhibit the early detachment of solitary phase space vortices. On the other hand, it facilitates the accumulation of hole and clump fragments into larger structures. (3) Long-range chirping is observed when massive holes or clumps detach and drift away from the turbulent belt around the seed resonance. It is remarkable that the detached vortices remain robust and,on average, maintain their concentric nested layers while being visibly perturbed by the field's continued beating.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2009

Lightning Behavior and its Dependence on Storm Kinematic and Precipitation Processes in Northern Alabama

Numerous case studies and recent modeling studies have found that various metrics of updraft intensity appear to be reasonably well correlated to lightning production in thunderstorms, particularly severe thunderstorms. Indeed, the relationship between updraft and lightning flash rate is hypothesized to be the physical connection between a lightning "jump" signature and manifestations of severe weather such as tornadic activity. This study further examines this connection using a combination of dual Doppler wind retrievals made with the UAH ARMOR dual polarimetric and KHTX WSR 88D Doppler radar pair, together with northern Alabama Lightning Mapping Array (LMA) data. The dual Doppler data were used to construct three dimensional wind fields and the retrieved vertical velocity fields were subsequently compared to collocated total lightning flash rates observed by the LMA. Particular attention was paid to the timing of updraft pulses relative to changes in the flash rate, with the goal of assessing impacts on warning decision lead time. Results from the analysis of severe and non severe thunderstorms in Northern Alabama will be presented including the EF 4 tornado producing supercell on 6 February 2008.

Johnson, Elsie V.↗

DOE OSTI2021

Tracing the Mott-Hubbard transition in one-dimensional Hubbard models without Umklapp scattering

Here we apply the density-matrix renormalization group (DMRG) method to a one-dimensional Hubbard model that lacks Umklapp scattering and thus provides an ideal case to study the Mott-Hubbard transition analytically and numerically. The model has a linear dispersion and displays a metal-to-insulator transition when the Hubbard interaction U equals the bandwidth U c = W, where the single-particle gap opens linearly, Δ(U ≥ W) = U - W. The simple nature of the elementary excitations permits us to determine numerically with high accuracy the critical interaction strength and the gap function in the thermodynamic limit. The jump discontinuity of the momentum distribution $n_k$ at the Fermi wave number $k_F$ = 0 cannot be used to locate accurately U c from finite-size systems. However, the slope of $n_k$ at the band edges $k_B$ = ±π, reveals the formation of a single-particle bound state which can be used to determine U c reliably from $n_k$ using accurate finite-size data.

1-dimensional systems↗

DOE OSTI2024

Preliminary Gap Analysis of Existing IEEE 1547 and IEEE 2800 Standards Towards GFM Technology

This document describes the tests that are conducted on generic grid-forming (GFM) distributed energy resource (DER) and inverter-based resource (IBR) models to check if the performance of the model aligns respectively with the IEEE Std 1547 TM -2018 and IEEE Std 2800 TM -2022 requirements. For the IEEE Std 1547 TM -2018 requirements, specifically the tests related to volt-var requirements and frequency droop requirements are conducted. For the IEEE Std 2800 TM -2022 requirements, specifically the tests conducted are related to reactive- power-voltage control requirements, active-power-frequency response requirements, voltage disturbance ride through requirements and phase jump ride through requirements. This is an initial draft/document. There are many more tests still yet to be done to further verify if the existing standards have a gap or inadvertent barrier to GFM technology.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Kinetics of HCP-BCC Phase Transition Boundary in Magnesium at High Pressure

Under high pressures, many crystalline metals undergo solid–solid phase transformations. In order to accurately model the behavior of materials under extreme loading conditions, it is essential to understand the kinetics of phase transition. Using molecular dynamics simulations, this work demonstrates the feasibility of characterizing the speeds of a moving phase boundary using atomistic simulations employing a suitable empirical potential for single-crystal magnesium. The model can provide temperature- and tensorial stress-dependent velocity of a moving phase boundary as a rate-limiting contribution to the kinetics of phase transformation in continuum codes. Results demonstrate that a nonlinear interaction exists between plasticity and phase transition, facilitating a jump in the velocity of a moving phase boundary, facilitated by activated plastic deformation mechanisms.

36 MATERIALS SCIENCE↗

NASA NTRS1985

Effect of flow oscillations on cavity drag and a technique for their control

Experiments to relate the state of the shear layer to cavity drag have been performed in a water channel using a 4" axisymmetric cavity model. Detailed flow measurements in various cavity flow oscillation phases, amplitude amplification along the flow direction, distribution of shear stress, and other momentum flux obtained by laser Doppler velocimeter are presented. Measurements show exponential dependence of cavity drag on the length of the cavity. A jump in the cavity drag coefficient is observed as the cavity flow shows a bluff body wake type behavior. Natural and forced oscillations are introduced by a sinusoidally heated thin-film strip which excites the Tollmein-Schlichting waves in the boundary layer upstream of the gap. For a large gap, self-sustained periodic oscillations are observed, while for smaller gaps, which do not oscillate naturally, periodical oscillations can be obtained by external forcing through the strip heater. The drag of the cavity can be increased by one order of magnitude in the non-oscillating case through external forcing. Also, it is possible to completely eliminate mode switching by external forcing. For the first time, it is demonstrated that amplitude of cavity flow Kelvin-Helmholtz wave is dampened or cancelled by introduction of external perturbation of natural flow frequency but different phase.

Gharib, M.↗

NASA NTRS2006

Finite Gyro-Radius Ion Pickup Current at Titan: Application to T9 and T5

We propose a possible explanation for the second wake event observed by Cassini during the T9 encounter with Titan. As shown in Hartle and Sittler [2007a], ions will emanate from Titan's upper atmosphere as ion beams when the ion gyroradii are large compared to the neutral scale height. Furthermore, Sittler and Hartle [2007] and Hartle and Sittler [2007b] showed that when this condition is satisfied and the electric field of the external flow is not reduced significantly due to draping field lines, the heavier pickup ions will be highly localized in space and velocity, or beam-like, in Titan's wake. This can cause these ion bunches to jump across the spacecraft trajectory and not be observed except for the lighter ions such as H+ and H2+, which have smaller gyroradii. These heavy ions will form a large pickup current which can deflect the tail position away from Saturn. We will discuss this model for the T9 encounter, which was a wake pass, and also explore its possible application for T5.

Sittler, Edward C.↗

NASA NTRS2018

End-to-End Solution for Data Customization with NASA's Earthdata Search

The goal of NASA's Earthdata Search End-to-End Services workflow is to take the pain and headache out of searching for data and getting that data back in a format that is usable with only that data that is relevant for you. For too long scientists have had to jump through endless hoops, use tools that only offer specific data or specific services, and perform any number of other non-science tasks just to get started on their actual project. Earthdata Search leverages the Common Metadata Repository's (CMR) newly implemented Unified Metadata Models for Services and Variables as well as a new service broker to expose and seamlessly integrate a collection's service capabilities and variables into an intuitive user interface. Using the new End-to-End Services workflow, scientists will be able to quickly see what data is available to be customized, what customization options are available, and actually perform those customizations on the data all within Earthdata Search, regardless of who the data provider is. This talk will demonstrate the simple workflow that will be available to end users and also give an overview covering how the workflow is enabled by the metadata stored within the CMR. (https://search.earthdata.nasa.gov/)

Reese, Mark↗

DOE OSTI2021

Enhancement and maximum in the isobaric specific-heat capacity measurements of deeply supercooled water using ultrafast calorimetry

Knowledge of the temperature dependence of the isobaric specific heat (C p ) upon deep supercooling can give insights regarding the anomalous properties of water. If a maximum in C p exists at a specific temperature, as in the isothermal compressibility, it would further validate the liquid–liquid critical point model that can explain the anomalous increase in thermodynamic response functions. The challenge is that the relevant temperature range falls in the region where ice crystallization becomes rapid, which has previously excluded experiments. Here, we have utilized a methodology of ultrafast calorimetry by determining the temperature jump from femtosecond X-ray pulses after heating with an infrared laser pulse and with a sufficiently long time delay between the pulses to allow measurements at constant pressure. Evaporative cooling of ~15-µm diameter droplets in vacuum enabled us to reach a temperature down to ~228 K with a small fraction of the droplets remaining unfrozen. We observed a sharp increase in C p , from 88 J/mol/K at 244 K to about 218 J/mol/K at 229 K where a maximum is seen. The C p maximum is at a similar temperature as the maxima of the isothermal compressibility and correlation length. From the C p measurement, we estimated the excess entropy and self-diffusion coefficient of water and these properties decrease rapidly below 235 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Transient thermoelasticity and other body force effects in boundary element shape sensitivity analysis

Structural shape design sensitivity analysis (DSA) is presented for objects subjected to gravity, centrifugal, and general thermal loading. DSA employs implicit differentiation of the governing boundary integral equations. Both a surface integral and a particular integral approach are discussed for computation of these effects in response analysis and sensitivity analysis. It is shown that the particular integral approach is capable of computing the sensitivities of objects subjected to nonharmonic temperature distributions. Attention is also given to several techniques for the modeling of temperature distributions in the DSA process. In particular, an approach that eliminates the need for the incorporation of thermal response analysis and sensitivity analysis is described in the overall shape optimization process. A sharp corner formulation is also presented that can account for the jump in the surface traction components at a sharp corner in an interzone boundary.

Kane, James H.↗

NASA NTRS1999

Aeroacoustic Resonance with Convergent-Divergent Nozzles

Convergent-divergent nozzles, when run at off-design conditions, often undergo flow resonance accompanied by the emission of a tone. Apart from screech occurring at higher operating pressures, resonance is also common at lower Mach numbers near transonic as well as subsonic conditions. With data from six nozzles of different size and design Mach number, the present paper documents the characteristics of the latter phenomenon that is morphologically quite different from conventional screech. The resonance is due to a feedback loop internal to the nozzle and is apparently driven by unsteady laminar boundary layer separation near the throat of the nozzle. Appropriate boundary layer tripping prior to the throat is found to eliminate or alter most of the tones. The Helmholtz number of the resonance, based on the throat-to-exit length, is found to attain a value of approximately 0.15 at M(sub j)=1 for all nozzles. However, its variation with M(sub j) may be different and depend on the nozzle geometry. With nozzles having larger throat-to-exit angle of divergence, the frequency is found to increase, in some cases having stage jumps to lower frequencies, with increasing operating pressure. With nozzles having smaller angle of divergence, the frequency variation exhibits an increase followed by a decrease involving one prominent stage occurring around transonic (M(sub j)= 1) condition. While the mechanisms remain far from completely clear, a model involving downstream propagating aerodynamic disturbance together with acoustic feedback explains the overall frequency characteristics for most cases.

Zaman, K. B. M. Q.↗

NASA NTRS1987

Evolution of the solar wind structure in the outer heliosphere

Shocks and interaction regions play very important roles in the evolution of large-scale solar wind structure in the outer heliosphere. This study is based on (1) plasma and magnetic field data observed from Voyager and Pioneer spacecraft, and (2) a quantitative magnetohydrodynamic simulation model. Interaction regions bounded by a forward and a reverse shock begin to form near 1 AU at the leading edges of a large-scale stream. The total pressure in the region is greater than the ambient pressure by a factor of ten or more. Large jumps in pressure remain as a prominant feature of the interplanetary structure even as the jumps in flow speed become less visible in the outer heliosphere. The propagation of the forward and reverse shocks widens the dimension of an interaction region. As a result, two interaction regions belonging to neighboring streams coalesce to form a merged interaction region (MIR). Collision and merging of shocks take place during the coalescence process. Two MIRs can themselves merge again at greater heliocentric distances. Simulation results agree well with spacecraft observations, and they explain major restructuring of the solar wind in the outer heliosphere.

Whang, Y. C.↗

DOE OSTI2021

Molecular Weight Dependence of Block Copolymer Micelle Fragmentation Kinetics

The effect of molecular weight (M) on the fragmentation kinetics of micelles formed by 1,2-polybutadiene-block-poly(ethylene oxide) (PB-PEO) copolymers was studied in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide. A series of six samples, with total M ranging from 10 4 to 10 5 g mol –1 and nearly constant composition (f PEO ≈ 0.4), were examined; all six formed spherical micelles with PEO coronas. Nonequilibrium PB-PEO micelles were prepared by direct dissolution, a process that systematically produces nanoparticles with mean aggregation numbers more than twice the equilibrium values. When subjected to high temperature annealing (170 °C), the average micelle radius was found to decrease substantially, as determined by temperature-jump dynamic light scattering (T-jump DLS) and time-resolved small-angle X-ray scattering (TR-SAXS). Furthermore, the characteristic fragmentation times (τ) were found to increase strongly with increasing degree of polymerization N, as τ ~ N 1.8 . This result compares favorably with the prediction of a previously untested model.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

Nonadiabatic transition paths from quantum jump trajectories

We present a means of studying rare reactive pathways in open quantum systems using transition path theory and ensembles of quantum jump trajectories. This approach allows for the elucidation of reactive paths for dissipative, nonadiabatic dynamics when the system is embedded in a Markovian environment. Here, we detail the dominant pathways and rates of thermally activated processes and the relaxation pathways and photoyields following vertical excitation in a minimal model of a conical intersection. We find that the geometry of the conical intersection affects the electronic character of the transition state as defined through a generalization of a committor function for a thermal barrier crossing event. Similarly, the geometry changes the mechanism of relaxation following a vertical excitation. Relaxation in models resulting from small diabatic coupling proceeds through pathways dominated by pure dephasing, while those with large diabatic coupling proceed through pathways limited by dissipation. The perspective introduced here for the nonadiabatic dynamics of open quantum systems generalizes classical notions of reactive paths to fundamentally quantum mechanical processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗