To Fluorinate or Not to Fluorinate in Organic Solar Cells: Achieving a Higher PCE of 15.2% when the
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Wu, Jianglin↗
SEARCH · Engineering Papers
Results for “transient dynamic analysis”
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High fidelity simulations of contaminant dispersion in an urban environment with comparison to magnetic resonance imaging measurements
The dispersion of a contaminant in an urban environment has the potential to impact a large population of people. In this work, a complex urban canopy flow based on the Oklahoma City downtown business district circa 2003 is studied using Magnetic Resonance Imaging (MRI) and high-fidelity Large Eddy Simulations (LES). MRI is a novel experimental technique that can provide high-resolution measurements in four dimensions (three spatial and temporal) for lab scale models. The experiments and simulations use the same geometry and boundary conditions providing a one-to-one comparison of the two methods. Results are presented on the time-averaged velocity and concentration fields, the temporal dynamics of the concentration plumes for a transient release, and a novel Cloud Identification Algorithm that can separate plumes produced by periodic contaminant releases used for ensemble averaging over many releases. The MRI and LES datasets both include millions of measurement voxels and the comparisons highlight the complex 3D nature of the flow including strong vertical velocities in spanwise street canyons and flow acceleration in streamwise street canyons. The concentration fields are qualitatively similar albeit the LES shows larger dispersion. A quantitative analysis with performance measures compares the datasets pointwise and demonstrates that the two 3D datasets are similar with respect to many measures including a fractional bias of 0.02 (ideal=0.0), correlation coefficient of 0.87 (ideal = 1.0), and the fraction points within a factor of 2 is 0.98 (ideal = 1.0). Plume analysis compares the arrival and residence time of contaminant and is found to vary significantly with location within the urban environment with arrival times between 0 and 1.25 and differences within the contaminant cloud less than 10% at most locations.
54 ENVIRONMENTAL SCIENCES↗
Dynamic System Scaling Applied to Zr-4 Cladding under RIA Conditions
The research and development lifecycle for new fuel designs currently has an ideal 20-25 year timeline. Efforts are currrently underway to accelerate fuel design and development using high performance fuel modeling codes and reduced scale experiments with new instrumentation techniques. However current tools available require a full scale prototype to be designed and tested for fuel qualification. The thermal-hydraulics community has leveraged scaling methodologies to use reduced scale integral effect test facilities (Westinghouse AP600/1000, NuScale Power Module) in lieu of building full scale prototypes for reactor design certification. Dynamic System Scaling (DSS) is a recent development to scaling methodologies that enable the tracking and quantification of dynamic scaling distortions experienced throughout a transient. Recent TREAT experiments performed reactivity initiated accident (RIA) pulses on UO2 fuel rodlets in Zr-4 cladding and were accompanied by BISON predictions for the cladding temperature. DSS is applied to pyrometer data of outer cladding temperatures and two BISON predictions after peak cladding temperature has been reached. One BISON case uses a constant gap conductance value between the fuel and cladding and the other using a conventional gap conductance model. Results from the DSS analysis show that there is good agreement between both BISON predictions and the experimental data and that there is not a significant distortion seen between using either gap conductance model.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Design Power Control Strategies of Grid-Forming Inverters for Microgrid Application: Preprint
This paper compares two control schemes in the application control layer of a non-PLL grid-forming (GFM) inverter to gain the insights and understanding of how the two schemes affect the dynamic responses of the GFM inverters and the transition operation of microgrids. Both schemes can achieve smooth microgrid transition operation and power tracking, however, the first scheme expects to exhibit more transients due to the feedforward of the inverse dynamic model of the output filter. Simulation results show that both control schemes achieve successful transition operation with smooth transients, and the second control scheme exhibits slightly better transients in the system frequency during islanding operation and the first one has slightly superior transients in the system frequency during reconnection operation. The power tracking performance in the grid-connected mode is evaluated, which shows that the first scheme has better active power tracking and the second one has better reactive power tracking. The analysis and results are useful to develop reliable control schemes for non-PLL GFM inverters because more and more inverters will work as non-PLL grid-forming sources in the future grids due to better stability and reliability.
grid-forming inverter↗
Sterically Encumbered Heteroleptic Copper(I) β-Diketiminate Complexes with Extended Excited-State Lifetimes
One of the main challenges in developing effective copper(I) photosensitizers is their short excited-state lifetimes, usually attributed to structural distortion upon light excitation. We have previously introduced copper(I) charge-transfer chromophores of the general formula Cu(N^N)(ArNacNac), where N^N is a conjugated diimine ligand and ArNacNac is a substituted β-diketiminate ligand. These chromophores were promising regarding their tunable redox potentials and intense visible absorption but were ineffective as photosensitizers, presumably due to short excited-state lifetimes. Here, we introduce sterically crowded analogues of these heteroleptic chromophores with bulky alkyl substituents on the N^N and/or ArNacNac ligand. Structural analysis was combined with electrochemical and photophysical characterization, including ultrafast transient absorption (UFTA) spectroscopy to investigate the effects of the alkyl groups on the excited-state lifetimes of the complexes. The molecular structures determined by single-crystal X-ray diffraction display more distortion in the ground state as alkyl substituents are introduced into the phenanthroline or the NacNac ligand, showing smaller τ 4 values due to the steric hindrance. UFTA measurements were carried out to determine the excited-state dynamics. Sterically encumbered Cu5 and Cu6 display excited-state lifetimes 15–20 times longer than unsubstituted complex Cu1, likely indicating that the incorporation of bulky alkyl substituents inhibits the pseudo-Jahn–Teller (PJT) flattening distortion in the excited state. Furthermore, this work suggests that the steric properties of these heteroleptic copper(I) charge-transfer chromophores can be readily modified and that the excited-state dynamics are strongly responsive to these modifications.
14 SOLAR ENERGY↗
Photoinduced anisotropic lattice dynamic response and domain formation in thermoelectric SnSe
Identifying and understanding the mechanisms behind strong phonon–phonon scattering in condensed matter systems is critical to maximizing the efficiency of thermoelectric devices. To date, the leading method to address this has been to meticulously survey the full phonon dispersion of the material in order to isolate modes with anomalously large linewidth and temperature-dependence. Here we combine quantitative MeV ultrafast electron diffraction (UED) analysis with Monte Carlo based dynamic diffraction simulation and first-principles calculations to directly unveil the soft, anharmonic lattice distortions of model thermoelectric material SnSe. A small single-crystal sample is photoexcited with ultrafast optical pulses and the soft, anharmonic lattice distortions are isolated using MeV-UED as those associated with long relaxation time and large displacements. We reveal that these modes have interlayer shear strain character, induced mainly by c -axis atomic displacements, resulting in domain formation in the transient state. These findings provide an innovative approach to identify mechanisms for ultralow and anisotropic thermal conductivity and a promising route to optimizing thermoelectric devices.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Xyce(™) Parallel Electronic Simulator v.7.5
The Xyce Parallel Electronic Simulator simulates electronic circuit behavior in DC, AC, HB, MPDE and transient mode using standard analog (DAE) and/or device (PDE) device models including several age and radiation aware devices. It supports a variety of computing platforms (both serial and parallel) computers. Lastly, it uses a variety of modern solution algorithms dynamic parallel load-balancing and iterative solvers.! ! Xyce is primarily used to simulate the voltage and current behavior of a circuit network (a network of electronic devices connected via a conductive network). As a tool, it is mainly used for the design and analysis of electronic circuits.! ! Kirchoff's conservation laws are enforced over a network using modified nodal analysis. This results in a set of differential algebraic equations (DAEs). The resulting nonlinear problem is solved iteratively using a fully coupled Newton method, which in turn results in a linear system that is solved by either a standard sparse-direct solver or iteratively using Trilinos linear solver packages, also developed at Sandia National Laboratories.
Source record↗
Disruption Prediction and Avoidance in High Beta Long Pulse KSTAR Plasmas
This research is a concentrated and coordinated experimental and physics analysis program by a small U.S. team, focused on the topical area of “Long Pulse Control” as stated in the proposal solicitation. The overall goal of the research is to produce world-class analysis regarding forecasting and avoidance of disruptions in a long-pulse, superconducting tokamak at high stability parameters (e.g. normalized beta) with direct, quantifiable figures of merit (i.e. plasma disruption rate - “disruptivity”) and its reduction based on improved stability physics and control. The research targets the backbone of the problem – the basic, main issues – to produce this quantitative analysis by: (1) Creating and applying a new physics-based paradigm to understand how to eliminate disruptions: disruption event characterization, and event chain analysis – a direct manifestation of the approach suggested in the DOE Transients Report, (2) Ensuring that the components required to produce high-quality measurements and analysis needed for disruption event characterization for the tokamak in question (here, KSTAR) exist (e.g. pressure profile peaking, high-accuracy pitch angle data, compensated low frequency toroidal mode number n = 1 mode measurement) to create a primarily physics-based disruption forecasting capability, and (3) Addressing disruption avoidance for the first time in KSTAR by attacking primary disruption ‘event chains’, utilizing the most important associated plasma measurements (dynamic n = 1 field). The focus of this work will be avoidance of macroscopic instabilities, especially global modes.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Investigation of the iodate sorption mechanism by CoAl LDH through experiments and ab initio molecular dynamics simulations
Radioiodine released during the nuclear-fuel cycle constitutes a persistent radiological hazard. In this study, the IO 3 – uptake mechanism of CoAl LDH was resolved by combining pH-controlled sorption experiments, synchrotron XAFS, and DFT-based AIMD simulations. At pH close to 6, approximately 90% of IO 3 – was removed, and the equilibrium distribution coefficient reached about 1.7 × 10 4 mL g –1 . EXAFS analysis indicated an average iodine–oxygen bond length of 1.81 Å and a coordination number near 3, with the fit R-factor equal to 0.002. The simulations faithfully reproduced the experimental spectrum and revealed transient proton hopping events that generated metastable I–O–H species inside the interlayer, thereby confirming nitrate-to-iodate exchange as the controlling capture pathway. Atomic density profiles and radial distribution functions further showed that IO 3 – adopt an end-on orientation perpendicular to the hydroxide sheets, while water molecules mediate proton migration without disturbing the host lattice. In conclusion, the integrated experimental–computational evidence demonstrates that CoAl LDH can rapidly and selectively sequester IO 3 – under near-neutral conditions, offering atomic scale guidance for the rational engineering of layered sorbents for advanced radioactive-waste treatment.
Kang, Jaehyuk [Jeju National Univ. (Korea, Republi↗
Validation of Phasor-Domain Transmission and Distribution Co-simulation Against Electromagnetic Transient Simulation
The rapid deployment of renewable energy resources has led to the widespread use of power electronics in modern power systems. As these systems transition from being dominated by large synchronous machines to increasingly incorporating inverter-based resources (IBRs), traditional methods are becoming inadequate. Addressing this challenge, this paper introduces a scalable phasor-domain T\&D co-simulation framework based on open-source software. It focuses on the framework's validation against the PSCAD Electromagnetic Transient (EMT) analysis tool. The validation results demonstrate the framework's high-fidelity and a computational time speed-up of 60 to 100 times, marking a pioneering validation effort in T\&D co-simulation research.
Inverter-based resources, co-simulation, Electroma↗
What controls the interannual variation of Hadley cell extent in the Northern Hemisphere: physical mechanism and empirical model for edge variation
Abstract The Hadley circulation is the most prominent atmospheric meridional circulation, reducing the radiatively driven equator-to-pole temperature gradient. While the Hadley cell extent varies by several degrees from year to year, the detailed dynamical mechanisms behind such variations have not been well elucidated. During the expanded phase of the Hadley cell, many regions on the periphery of the subtropics experience unfavorable climatic conditions. In this study, using ERA5 reanalysis data, we examine the physical chain of events responsible for the interannual variation of the Hadley cell edge (HCE) latitude in the Northern Hemisphere. This variation is mainly caused by changing eddy activity and wave breaking from both stationary and transient waves. In particular, we show that transient waves cause the HCE to shift poleward by increasing the eddy momentum flux divergence (EMFD) and reducing the baroclinicity over 20°–40°N, shifting the region of peak baroclinicity poleward. El Niño/La Niña and the Arctic Oscillation (AO) account for a significant portion (60%) of the interannual fluctuation of the HCE latitude. Through the poleward displacement of eddy activity, La Niña and a positive AO state are associated with the poleward shift of the HCE. The analysis of 28 CMIP5 models reveals statistical relationships between EMFD, vertical shear, and HCE latitude similar to those observed.
54 ENVIRONMENTAL SCIENCES↗
Thermal design analysis for SuperTruck II lithium-titanate battery pack
Here, this paper presents a systematic thermal management analysis for a new lithium-titanate-oxide battery pack to be installed in a SuperTruck II, Class 8 hybrid truck. The authors investigate the feasibility of mounting the battery pack inside the vehicle and air-cooling it with fans supplying conditioned air from the cabin. Moreover, the cells within each module are to be immersed in a heat-transfer fluid to improve temperature homogeneity. A multi-stage thermal analysis is performed to ensure adequate thermal regulation of the battery under the proposed design, considering installation and operational constraints. The authors perform thermal and electrical characterization tests on a single cell. Results inform the development of computational fluid dynamics models of the cells, modules, and pack. Module-level analysis shows that the cell temperatures can be maintained below their upper operational limit of 55 °C with module wall-to-air heat transfer coefficients between 10 and 20 Wm -2 K -1 . Pack-level analysis of distinct configurations determines effective airflow paths for adequate heat transfer and delivers a final battery pack design that achieves sufficient cooling and temperature uniformity. A reduced-order electrothermal model is developed to rapidly predict the transient battery performance and to develop a temperature control strategy.
25 ENERGY STORAGE↗
Per-phase Phasor Modeling of GFL and GFM Inverters for Distribution System Dynamic Studies
A significant increase in inverter-based distributed energy resources (DERs) is expected in the near future. Existing electromagnetic models and sequential electromechanical models of DERs supporting dynamic analysis cannot be extended to largescale three-phase distribution systems usually with unbalanced construction. As such, there is a need for appropriate industry models that can support distribution system dynamic studies. This paper describes the latest phasor models of grid-following (GFL) and grid-forming (GFM) inverters that can capture distribution system dynamics under grid disturbances. The overall modeling performance is examined and compared with results from other platforms such as controller hardware-in-the-loop (CHIL), MATLAB/Simulink and PSCAD with electromagnetic transient (EMT) and/or phasor simulation capabilities under balanced and unbalanced faults.
Distribution system, Grid modelling, GridLAB-D, Po↗
An Efficient 1-D Thermal Stratification Model for Pool-Type Sodium-Cooled Fast Reactors
Investigating thermal stratification in the upper plenum of a sodium fast reactor (SFR) is presently a technology gap in SFR safety analysis. Understanding thermal stratification will promote safe operation of the SFR before its commercial deployment. Stratified layers of liquid sodium with a large vertical temperature gradient could be established in the upper plenum of an SFR during a down-power or a loss-of-flow transient. These stratified layers are unstable and could result in uncertainties for the core safety of an SFR. In order to predict the occurrence of the thermal stratification efficiently, we developed a one-dimensional (1-D) transport model to estimate the temperature profile of the ambient fluid in the upper plenum. This model demands much less computational effort than computational fluid dynamics (CFD) codes and provides calculations with higher fidelity than historical system-level codes. Two flow conditions were considered separately in the current study depending on if in-vessel components are presented in the upper plenum. For the condition where in-vessel components, specifically the upper internal structure, are presented, we assumed that the impinging sodium was evenly dispersed in the ambient fluid within the distance between the bottom of the in-vessel component and the jet inlet surface. For the condition where no in-vessel components are presented, we assumed that the impinging sodium was evenly dispersed in the ambient fluid within the jet length, which was determined through data-driven trainings. The newly developed 1-D model showed similar performance with the CFD model in both cases. However, due to the assumption of flat profiles of the impinging jet axial dispersion rate, nonnegligible discrepancies between the 1-D prediction and the measured data were observed.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Exploring Excited State Proton Transfer Dynamics upon Ultraviolet Excitation
Excited state intramolecular proton transfer (ESIPT) has been investigated in two prototypical systems─salicylaldehyde azine (SAA) and 1,5-dihydroxyanthraquinone (DHAQ)─using transient absorption spectroscopy upon ultraviolet excitation into the less studied higher excited (S n ) manifold. Excitation with sub-30 fs pulses and broadband visible probing has allowed for direct measurement of the ESIPT rate. In conjunction with steady-state measurements and TD-DFT calculations, a complete delineation of the ultrafast photophysics has been carried out. In SAA, ESIPT remains ultrafast (∼30 fs), consistent with previous S 1 excitation studies. Coherent vibrational beats maps reveal significant wavelength dependence, however. Theoretical analysis suggests that the observed modes and their intensities in coherent vibrational spectra are modulated by the nature of the electronically excited state. In DHAQ, the first direct observation of ESIPT presents a time-constant of ∼85 fs, and a slower component of 9 ps, akin to previous reports on double-proton transfer systems. Collectively, the results suggest that while the ultrafast ESIPT rate remains largely invariant vis-à-vis the excitation energy, the product yield, as well as accompanying coherent oscillations, may be substantively altered, owing to the existence of alternative decay pathways.
excited states↗
Transient convective delayed neutron precursor of {sup 235}U for the molten salt reactor experiment
This work investigates the delayed neutron precursors from the fission of {sup 235}U in molten salt reactors. The six delayed neutron groups predict the spatial distribution of the advective transport for radioactive mass transfer in the molten-salt reactor experiment (MSRE). The Mole code, using the framework of the Multiphysics Object-Oriented Simulation Environment (MOOSE), was used to compute the delayed neutron concentration of the whole system. This approach can be used for analysis of reactivity in circulating conditions. The effect of delayed neutron concentrations on the static or dynamic behavior of the system in MSRE was analyzed. Using this approach, the pattern and validation of delayed neutron for a range of parameters of interest are reported and discussed herein. (authors)
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Ameloblastin binding to biomimetic models of cell membranes – A continuum of intrinsic disorder
A 37-residue amino acid sequence corresponding to the segment encoded by exon-5 of murine ameloblastin (Ambn), AB2 (Y67-Q103), has been implicated with membrane association, ameloblastin self-assembly, and amelogenin-binding. Here, our aim was to characterize, at the residue level, the structural behavior of AB2 bound to chemical mimics of biological membranes using NMR spectroscopy. To better define the structure of AB2 using NMR-based methods, recombinant 13 C- and 15 N-labelled AB2 (*AB2) was prepared and data collected free in solution and with deuterated dodecylphosphocholine (dPC) micelles, deuterated bicelles, and both small and large unilamellar vesicles. Amide chemical shift and intensity perturbations observed in 1 H- 15 N HSQC spectra of *AB2 in the presence of bicelles and dPC micelles suggest that a region of *AB2, S6-E36 (murine Ambn S68 – E98), associates with the membrane biomimetics. A CSI-3 analysis of the NMR chemical shift assignments for *AB2 free in solution and bound to dPC micelles indicated the peptide remains disordered except for the adoption of a short, 12-residue α-helix, F10-G21 (murine Ambn F72-G83). In dPC micelles, the NOE NMR data was void of patterns characteristic of long-lived helical structure indicating this helix was transient in nature. A continuum of intrinsic disorder in the membrane-bound state may be responsible for ameloblastin’s ability to dynamically interact with multiple partners at the same site during amelogenesis.
59 BASIC BIOLOGICAL SCIENCES↗
High-throughput micro-scale bandgap mapping for perovskite-inspired materials with complex composition space
Abstract To realize the full promise of high-throughput experimental workflows, the rate of sample synthesis must be matched by that of characterization. Of growing interest are contactless optical techniques that can rapidly measure material homogeneity and properties. Here, we present a hyperspectral imaging method to measure local optical bandgap distributions within samples, utilizing spatially-resolved reflectance spectra coupled with automated data analysis. We collect approximately one million optical bandgap data across the compositional space of Cs 3 (Bi x Sb 1-x ) 2 (Br y I 1-y ) 9 perovskite-inspired materials. Our results show non-monotonic bandgap variations (i.e., bandgap bowing) along six composition gradient sequences, in addition to identifying samples with multiple bandgaps in statistics. High-throughput transient absorption spectroscopy reveals that within these compositions, the depletion of the ground state carriers to excited states occurred at discrete energy levels with independent carrier dynamics, consistent with the bandgap observation and indicative of phase separation. This work demonstrates the potential for rapid optical measurements to assess material quality and homogeneity in a high-throughput experimental setting, supporting screening and recipe optimization of optoelectronic material candidates with desired carrier dynamics and optical properties.
Science & Technology - Other Topics↗