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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Global Sampling for Integrating Physics-Specific Subsystems and Quantifying Uncertainties of CO 2 Geological Sequestration

The risk of CO 2 leakage from a deep storage reservoir into a shallow aquifer through a fault is assessed and studied using physics-specific computer models. The hypothetical CO 2 geological sequestration system is composed of three subsystems: a deep storage reservoir, a fault in caprock, and a shallow aquifer, which are modeled respectively by considering sub-domain-specific physics. Supercritical CO 2 is injected into the reservoir subsystem with uncertain permeabilities of reservoir, caprock, and aquifer, uncertain fault location, and injection rate (as a decision variable). The simulated pressure and CO 2 /brine saturation are connected to the fault-leakage model as a boundary condition. CO 2 and brine fluxes from the fault-leakage model at the fault outlet are then imposed in the aquifer model as a source term. Moreover, uncertainties are propagated from the deep reservoir model, to the fault-leakage model, and eventually to the geochemical model in the shallow aquifer, thus contributing to risk profiles. To quantify the uncertainties and assess leakage-relevant risk, we propose a global sampling-based method to allocate sub-dimensions of uncertain parameters to sub-models. The risk profiles are defined and related to CO 2 plume development for pH value and total dissolved solids (TDS) below the EPA's Maximum Contaminant Levels (MCL) for drinking water quality. A global sensitivity analysis is conducted to select the most sensitive parameters to the risk profiles. The resulting uncertainty of pH- and TDS-defined aquifer volume, which is impacted by CO 2 and brine leakage, mainly results from the uncertainty of fault permeability. Subsequently, high-resolution, reduced-order models of risk profiles are developed as functions of all the decision variables and uncertain parameters in all three subsystems.

25 ENERGY STORAGE↗
DOE OSTI2013

Integrating Solar PV in Utility System Operations

This study develops a systematic framework for estimating the increase in operating costs due to uncertainty and variability in renewable resources, uses the framework to quantify the integration costs associated with sub-hourly solar power variability and uncertainty, and shows how changes in system operations may affect these costs. Toward this end, we present a statistical method for estimating the required balancing reserves to maintain system reliability along with a model for commitment and dispatch of the portfolio of thermal and renewable resources at different stages of system operations. We estimate the costs of sub-hourly solar variability, short-term forecast errors, and day-ahead (DA) forecast errors as the difference in production costs between a case with “realistic” PV (i.e., subhourly solar variability and uncertainty are fully included in the modeling) and a case with “well behaved” PV (i.e., PV is assumed to have no sub-hourly variability and can be perfectly forecasted). In addition, we highlight current practices that allow utilities to compensate for the issues encountered at the sub-hourly time frame with increased levels of PV penetration. In this analysis we use the analytical framework to simulate utility operations with increasing deployment of PV in a case study of Arizona Public Service Company (APS), a utility in the southwestern United States. In our analysis, we focus on three processes that are important in understanding the management of PV variability and uncertainty in power system operations. First, we represent the decisions made the day before the operating day through a DA commitment model that relies on imperfect DA forecasts of load and wind as well as PV generation. Second, we represent the decisions made by schedulers in the operating day through hour-ahead (HA) scheduling. Peaking units can be committed or decommitted in the HA schedules and online units can be redispatched using forecasts that are improved relative to DA forecasts, but still imperfect. Finally, we represent decisions within the operating hour by schedulers and transmission system operators as real-time (RT) balancing. We simulate the DA and HA scheduling processes with a detailed unit-commitment (UC) and economic dispatch (ED) optimization model. This model creates a least-cost dispatch and commitment plan for the conventional generating units using forecasts and reserve requirements as inputs. We consider only the generation units and load of the utility in this analysis; we do not consider opportunities to trade power with neighboring utilities. We also do not consider provision of reserves from renewables or from demand-side options. We estimate dynamic reserve requirements in order to meet reliability requirements in the RT operations, considering the uncertainty and variability in load, solar PV, and wind resources. Balancing reserve requirements are based on the 2.5th and 97.5th percentile of 1-min deviations from the HA schedule in a previous year. We then simulate RT deployment of balancing reserves using a separate minute-by-minute simulation of deviations from the HA schedules in the operating year. In the simulations we assume that balancing reserves can be fully deployed in 10 min. The minute-by-minute deviations account for HA forecasting errors and the actual variability of the load, wind, and solar generation. Using these minute-by-minute deviations and deployment of balancing reserves, we evaluate the impact of PV on system reliability through the calculation of the standard reliability metric called Control Performance Standard 2 (CPS2). Broadly speaking, the CPS2 score measures the percentage of 10-min periods in which a balancing area is able to balance supply and demand within a specific threshold. Compliance with the North American Electric Reliability Corporation (NERC) reliability standards requires that the CPS2 score must exceed 90% (i.e., the balancing area must maintain adequate balance for 90% of the 10-min periods). The combination of representing DA forecast errors in the DA commitments, using 1-min PV data to simulate RT balancing, and estimates of reliability performance through the CPS2 metric, all factors that are important to operating systems with increasing amounts of PV, makes this study unique in its scope.

14 SOLAR ENERGY↗
DOE OSTI2022

Process-oriented stochastic perturbations applied to the parametrization of turbulence and shallow convection for ensemble prediction

Weather forecasting nowadays often requires some estimation of uncertainties associated with the output of meteorological models, in order to better inform decision making, especially in the context of intense weather events. Ensemble prediction systems provide such information through sets of possible scenarios which are designed to represent various uncertainty sources, including model uncertainties. A wide variety of methods have been proposed to estimate model uncertainties, among which perturbation methods targeting uncertain processes are a promising research field. Here, we focus on the representation of small-scale variability by process-oriented perturbation schemes applied to two key physical processes, namely turbulence and shallow convection. The perturbations are applied to a single-column version of the convection-permitting AROME model, in three idealized boundary-layer cases. Large-eddy simulations (LESs) of the same cases serve as a reference for the subgrid variability that has to be represented, and the results are also compared to those given by the Stochastically Perturbed Parametrization Tendencies (SPPT) method, which is a method commonly used by weather forecast centres to represent model uncertainty. The spread produced by our process-oriented perturbations of turbulence and shallow convection does not represent all the small-scale variability implied by the LESs for temperature and humidity. However, it is of a similar order of magnitude for the wind, thanks to perturbations generated by the stochastic turbulence scheme. The dispersion is structurally different from what is obtained with SPPT. It is non-negligible in the lower levels, where SPPT perturbations are usually suppressed because of numerical instabilities, indicating a possible complementarity between the schemes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Improved Variable-Transformation Algorithm for the Hexagonal Variational Nodal Method

Hexagonal Variational Nodal Method (VNM) has been widely employed in fast reactor core calculation codes. It provides the weak form solution of the second order transport equation. It employs a direct three-dimensional expansion instead of the transverse integration technique, with the singular term caused by transverse integration over the hexagonal nodal avoided. However, as the increasing Pn expansion order in angle, the number of moments increases dramatically, which significantly increases the requirements in both memory and computational time. As a consequence, Yang proposed the Variable-Transformation Algorithm. It firstly used the reverse Cuthill-McKee (RCMK) reordering method to transform the response matrices into block-diagonal. Then, for the unreducible matrices, orthogonal transformation was applied, after which the matrices were sparse enough to be reduced by using the RCMK reordering once more. In this summary, based on a newly developed hexagonal VNM code NECP-VioletHex, the Variable Transformation Algorithm was investigated and improved by adopting more constraints to the basis functions to further take advantage of the symmetric properties of the hexagonal-z nodes. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Balancing the Power-to-Load Ratio for a Novel Variable Geometry Wave Energy Converter with Nonideal Power Take-Off in Regular Waves: Preprint

This work attempts to balance power absorption against structural loading for a novel variable geometry wave energy converter. The variable geometry consists of four identical flaps that will be opened in ascending order starting with the flap closest to the seafloor and moving to the free surface. The influence of a pitch motion constraint on power absorption when utilizing a nonideal power take-off (PTO) is examined and found to reduce the losses associated with bidirectional energy flow. The power-to-load ratio is evaluated using pseudo-spectral control to determine the optimum PTO torque based on a multiterm objective function. The pseudo-spectral optimal control problem is extended to include load metrics in the objective function, which may now consist of competing terms. Separate penalty weights are attached to the surge-foundation force and PTO control torque to tune the optimizer performance to emphasize either power absorption or load shedding. PTO efficiency is not included in the objective function, but the penalty weights are utilized to limit the force and torque amplitudes, thereby reducing losses associated with bidirectional energy flow. Results from pseudo-spectral control demonstrate that shedding a portion of the available wave energy can provide greater reductions in structural loads and reactive power.

16 TIDAL AND WAVE POWER↗
DOE OSTI2019

Mixed structures of optical breather and rogue wave for a variable coefficient inhomogeneous fiber system

Breathers and rogue waves are two special types of soliton and play significant role in optical fibers. In this work, the mixed breather and rogue wave solution is constructed for a variable coefficient inhomogeneous fiber system via the Darboux transformation method. The impacts on the mixed wave of the first- and second-order group velocity dispersions (GVD), are discussed, respectively. The spectral eigenvalue parameter control is also studied. The pulse wave width, amplitude and wave density can be controlled by the variable GVD functions and spectral eigenvalue parameter. Especially, two types of rogue wave solutions can be derived from the mixed solution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Physical properties of double perovskite-type barium neodymium osmate Ba{sub 2}NdOsO{sub 6}

The crystal, magnetic structures and physical properties of the double perovskite-type barium neodymium osmate Ba{sub 2}NdOsO{sub 6} are investigated through powder X-ray and neutron diffraction, electrical conductivity, magnetic susceptibility, and specific heat measurements. The Rietveld analysis reveals that the Nd and Os ions are arranged with regularity over the six-coordinate B sites in a distorted perovskite ABO{sub 3} framework. The monoclinic crystal structure described by space group P2{sub 1}/n (tilt system a{sup -}a{sup -}c{sup +}) becomes more distorted with decreasing temperature from 300 K down to 2.5 K. This compound shows a long-range antiferromagnetic ordering of Os{sup 5+} below 65 K. An antiferromagnetic ordering of Nd{sup 3+} also occurs at lower temperatures ({approx}20 K). The magnetic structure is of Type I and the magnetic moments of Nd{sup 3+} and Os{sup 5+} ions are in the same direction in the ab-plane. - Graphical Abstract: The Magnetic structure of Ba{sub 2}NdOsO{sub 6} is of Type I, and the magnetic moments of the Nd{sup 3+} and Os{sup 5+} ions are in the same direction in the ab-plane. Highlights: Black-Right-Pointing-Pointer Crystal structures of Ba{sub 2}NdOsO{sub 6} are determined to be monoclinic below 300 K. Black-Right-Pointing-Pointer Its electrical resistivity shows a Mott variable-range hopping behavior with localized carriers. Black-Right-Pointing-Pointer An antiferromagnetic ordering of the Os{sup 5+}moment occurs at 65 K. Black-Right-Pointing-Pointer The magnetic structure of Ba{sub 2}NdOsO{sub 6} is determined to be of Type I.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The brown dwarf population in the star-forming region NGC 2264

ABSTRACT The brown dwarf population in the canonical star-forming region NGC 2264 is so far poorly explored. We present a deep, multiwavelength, multiepoch survey of the star-forming cluster NGC 2264, aimed to identify young brown dwarf candidates in this region. Using criteria including optical/near-infrared (IR) colours, variability, Spitzer mid-IR colour excess, extinction, and Gaia parallax and proper motion (in order of relevance), we select 902 faint red sources with indicators of youth. Within this sample, we identify 429 brown dwarf candidates based on their IR colours. The brown dwarf candidates are estimated to span a mass range from 0.01 to 0.08 M⊙. We find rotation periods for 44 sources, 15 of which are brown dwarf candidates, ranging from 3.6 h to 6.5 d. A subset of 38 brown dwarf candidates show high-level irregular variability indicative of ongoing disc accretion, similar to the behaviour of young stars.

Pearson, Samuel↗
DOE OSTI2017

Social relations: A critical reflection on the notion of social impacts as change

This article seeks to reflect upon the dominant conception of social impacts as the change produced by development projects and programs, and the ways in which those affected perceive and experience them. Identifying change may be a necessary but not sufficient step in acknowledging the complexity of social life. Engaging with critical scholarship produced in the fields of both social impact assessment (SIA) and of the social studies of technical/planned interventions, I discuss how the understanding of social impacts as change responds ultimately to a causal–instrumental logic that, in order to make sense of the complexity of social life, tends to reduce it to a series of variables and matrices. I suggest a complementary dialectical approach focusing on social relations. This approach, allows an alternative means of analysing social impacts concerning the way policies and projects reconfigure conditions and possibilities on a societal level. To accomplish this, and in order to go beyond the sequence of potential impacts (or changes) and their generic indicators, I propose a set of analytical questions that highlight how social relations are structured. Besides, on the assumption that development is both a form of governance and a space of contestation, negotiation, and activism, this approach may contribute to further the potential for reflection and mobilisation that the practice of SIA presents. - Highlights: •Change, which is inherent to social life, is insufficient to determine social impacts. •The critique of causal-instrumental logic provides insights to reflect on social impacts. •Social impacts should rather refer to how interventions reconfigure social relations. •The complex, mutually constitutive nature of social phenomena may thus be recognized. •SIA should go beyond change to the understanding of its socio-political significance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Guiding centre motion for particles in a ponderomotive magnetostatic end plug

The Hamiltonian dynamics of a single particle in a rotating plasma column, interacting with an magnetic multipole is perturbatively solved for up to second order, using the method of Lie transformations. First, the exact Hamiltonian is expressed in terms of canonical action-angle variables, and then an approximate integrable Hamiltonian is introduced, using another set of actions and angles, which describe the centre of oscillation for the particle. The perturbation introduces an effective ponderomotive potential, which to leading order is positive. At the second order, the pseudopotential consists of a sum of terms of the Miller form, and can have either sign. Additionally, at second order, the ponderomotive interaction introduces a modification to the particle effective mass, when considering the motion along the column axis. It is found that particles can be axially confined by the ponderomotive potentials, but acquire radial excursions which scale as the confining potential. The radial excursions of the particle along its trajectory are investigated, and a condition for the minimal rotation frequency for which the particle remains radially confined is derived. Last, we comment on the changes to the aforementioned solution to the pseudopotentials and particle trajectory in the case of resonant motion, that is, a motion which has the same periodicity as the perturbation.

Rubin, T. (ORCID:0000000164850096)↗
DOE OSTI2025

Dome-like pressure-temperature phase diagram of the cooperative Jahn–Teller distortion in NaNiO 2

NaNiO 2 is a Ni 3+ -containing layered material consisting of alternating triangular networks of Ni and Na cations, separated by octahedrally-coordinated O anions. At ambient pressure, it features a collinear Jahn–Teller distortion below $T^{JT}_{onset} ≈ 480$ K, which disappears in a first-order transition on heating to $T^{JT}_{onset} ≈ 500$ K, corresponding to the increase in symmetry from monoclinic to rhombohedral. It was previously studied by variable-pressure neutron diffraction (Nagle-Cocco et al 2022 ACS Inorg. Chem. 61 4312) and found to exhibit an increasing $T^{JT}_{onset}$ with pressure up to ∼5 GPa. In this work, powdered NaNiO 2 was studied via variable-pressure synchrotron x-ray diffraction up to pressures of ∼67 GPa at 294 K and 403 K. Suppression of the collinear Jahn–Teller ordering is observed via the emergence of a high-symmetry rhombohedral phase, with the onset pressure occurring at ∼18 GPa at both studied temperatures. Further, a discontinuous decrease in unit cell volume is observed on transitioning from the monoclinic to the rhombohedral phase. These results taken together suggest that in the vicinity of the transition, application of pressure causes the Jahn–Teller transition temperature, $T^{JT}_{onset}$, to decrease rapidly. We conclude that the pressure-temperature phase diagram of the cooperative Jahn–Teller distortion in NaNiO 2 is dome-like.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

ECCE sensitivity studies for single hadron transverse single spin asymmetry measurements

Here, we performed feasibility studies for various single transverse spin measurements that are related to the Sivers effect, transversity and the tensor charge, and the Collins fragmentation function. The processes studied include semi-inclusive deep inelastic scattering (SIDIS) where single hadrons (pions and kaons) were detected in addition to the scattered DIS lepton. The data were obtained in pythia6 and geant4 simulated e+p collisions at 18 GeV on 275 GeV, 18 on 100, 10 on 100, and 5 on 41 that use the ECCE detector configuration. Typical DIS kinematics were selected, most notably Q 2 >1 GeV 2 , and cover the x range from 10 -4 to 1. The single spin asymmetries were extracted as a function of x and Q 2 , as well as the semi-inclusive variables z, which corresponds to the momentum fraction the detected hadron carries relative to the struck parton, and P T , which corresponds to the transverse momentum of the detected hadron relative to the virtual photon. They are obtained in azimuthal moments in combinations of the azimuthal angles of the hadron transverse momentum and transverse spin of the nucleon relative to the lepton scattering plane. In order to extract asymmetries, the initially unpolarized MonteCarlo was re-weighted in the true kinematic variables, hadron types and parton flavors based on global fits of fixed target SIDIS experiments and e + e – annihilation data. The expected statistical precision of such measurements is extrapolated to 10 fb –1 and potential systematic uncertainties are approximated given the deviations between true and reconstructed yields. Similar neutron information is obtained by comparing the ECCE e+p pseudo-data with the same from the EIC Yellow Report and scaling the corresponding Yellow Report e+ 3 He pseudo-data uncertainties accordingly. The impact on the knowledge of the Sivers functions, transversity and tensor charges, and the Collins function has then been evaluated in the same phenomenological extractions as in the Yellow Report. Finally, the impact is found to be comparable to that obtained with the parametrized Yellow Report detector and shows that the ECCE detector configuration can fulfill the physics goals on these quantities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

STRUCTURAL CHANGES OF THE SUBLIMATION WALL IN PROTOPLANETARY DISKS DUE TO VARYING ACCRETION ILLUMINATION: A MECHANISM FOR RAPID INFRARED VARIABILITY

We study the changes in the sublimation wall structure due to variable illumination of a stellar hot spot on the dusty surroundings of a young star. The model includes the settling of large grains toward the disk midplane and the effect of the vertical density profile on the shaping of the sublimation wall. From a survey of objects in the young cluster IC 348, we extract three objects (LRLL 32, 40, and 63) that present typical variability in the [3.6] and [4.5] IRAC bands. We use the Spitzer photometry and ground-based 2–5 μm spectra for comparison with the models. Even though there is a correlation between accretion luminosity and dust emission based on the observations, we conclude from the modeling that the systems with lower mass accretion rates (LRLL 32 and 63) cannot be explained simply by a variable hot spot illuminating a sublimation wall. The observed variability amplitude for LRLL 40 (the system with the largest value of the mass accretion rate) can be obtained using the mechanism presented here. When considering a wide range of hot spot sizes and temperatures, the models can reproduce the infrared fluctuations seen in recent surveys, but only with accretion rate fluctuations that are orders of magnitude larger than is typically observed. These results highlight the relevance of accretion as a variability mechanism as well as its limitations in producing the full extent of the observed infrared variability.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Nonlinear Sigma model amplitudes to all loop orders are contained in the Tr ( Φ 3 ) theory

Scattering amplitudes for the simplest theory of colored scalar particles—the Tr ( Φ 3 ) theory—have recently been the subject of active investigations. In this work we describe an unanticipated wider implication of this work: the Tr ( Φ 3 ) theory secretly contains nonlinear sigma model (NLSM) amplitudes to all loop orders. The NLSM amplitudes are obtained from Tr ( Φ 3 ) amplitudes by a unique shift of kinematic variables. We show that this shifted kinematics produces amplitudes for a cubic theory with a linear term in the potential, with extrema spontaneously breaking U ( N ) → U ( N − k ) × U ( k ) . The Goldstone amplitudes for this theory coincide with those of pions in the U ( N ) × U ( N ) → U ( N ) chiral Lagrangian to all orders in the planar limit. We also give a purely on-shell understanding of this correspondence, showing that integrands defined by the kinematic shifts have the correct residues on poles and appropriately produce the Adler zero. Finally, we discuss how similar kinematic shifts produce certain infinite classes of mixed amplitudes of pions and Tr ( Φ 3 ) scalars, most of which are not interpretable from the Lagrangian description. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Hutchinson Trace Estimation for high-dimensional and high-order Physics-Informed Neural Networks

Physics-Informed Neural Networks (PINNs) have proven effective in solving partial differential equations (PDEs), especially when some data are available by seamlessly blending data and physics. However, extending PINNs to high-dimensional and even high-order PDEs encounters significant challenges due to the computational cost associated with automatic differentiation in the residual loss function calculation. Herein, we address the limitations of PINNs in handling high-dimensional and high-order PDEs by introducing the Hutchinson Trace Estimation (HTE) method. Starting with the second-order high-dimensional PDEs, which are ubiquitous in scientific computing, HTE is applied to transform the calculation of the entire Hessian matrix into a Hessian vector product (HVP). This approach not only alleviates the computational bottleneck via Taylor-mode automatic differentiation but also significantly reduces memory consumption from the Hessian matrix to an HVP’s scalar output. We further showcase HTE’s convergence to the original PINN loss and its unbiased behavior under specific conditions. Comparisons with the Stochastic Dimension Gradient Descent (SDGD) highlight the distinct advantages of HTE, particularly in scenarios with significant variability and variance among dimensions. We further extend the application of HTE to higher-order and higher-dimensional PDEs, specifically addressing the biharmonic equation. By employing tensor-vector products (TVP), HTE efficiently computes the colossal tensor associated with the fourth-order high-dimensional biharmonic equation, saving memory and enabling rapid computation. The effectiveness of HTE is illustrated through experimental setups, demonstrating comparable convergence rates with SDGD under memory and speed constraints. Additionally, HTE proves valuable in accelerating the Gradient-Enhanced PINN (gPINN) version as well as the Biharmonic equation. Overall, HTE opens up a new capability in scientific machine learning for tackling high-order and high-dimensional PDEs.

Curse of dimensionality↗
DOE OSTI2019

The modeling of the turbulent reaction rate under high-pressure conditions: A priori evaluation of the Conditional Source-term Estimation concept

With the goal of obtaining an accurate model of the turbulent reaction rate for Large Eddy Simulations (LESs), the modeling of turbulence-chemistry-thermodynamic interaction is addressed through an a priori study of a Direct Numerical Simulation (DNS) database representing high-pressure turbulent combustion. The DNS database consists of simulations of a temporal mixing layer in which a single-step chemical reaction occurs. The potential of the single-conditioned Conditional Source-term Estimation (CSE) approach to model the filtered turbulent reaction rate needed for conducting LES is examined. Evaluations conducted with the mixture fraction as a conditioning variable at two filter widths and with the probability density function (PDF) extracted from the DNS database that represents the mixture fraction, show that the deviation between the model and template is large and substantially increases with filter width. To address this deviation, the Double-conditioned CSE (DCSE) approach is explored with two different second conditioning variables, the first conditioning variable still being the mixture fraction; four filter widths are considered. The first choice of the second conditioning variable is a normalized progress variable based on the CO 2 mass fraction and the second choice of the second conditioning variable is a normalized temperature. With each second conditional variable, the DCSE results represent a substantial improvement over CSE, by as much as an order of magnitude when measured by the relative error from the DNS-extracted filtered reaction rate. A quantitative test based on a root mean square identifies the reason for the DCSE success compared to CSE: unlike in CSE, the DCSE is able to substantially reduce the fluctuations of the modeled reaction rate from the filtered reaction rate over the entire range of the filtered reaction rate values, and particularly at the larger reaction rate values for which the DCSE model has higher fidelity. The results are shown to be equally favorable for the two conditioning variables. Consideration of DNS realizations at higher free-stream pressure or larger Reynolds number shows that the results are essentially equally successful at other pressure or Reynolds number values.

42 ENGINEERING↗
DOE OSTI2021

The Value of Watching How Materials Grow: A Multimodal Case Study on Halide Perovskites

Material synthesis is one of the most important aspects in humankinds’ endeavor to discover and create new materials for energy applications. One strategy to tailor materials with desired functions in a rational way is by knowing how functions relate to structure, synthetic variables, arrangement of atoms and molecules, and how functions evolve during synthesis. In order to accelerate materials synthesis, discovery, and optimization by 10 times it is the right time now to integrate computational tools, synthesis, and characterization. One particular barrier to realizing this concept is the understanding of when and how phases form in real time during synthesis, which is challenging to asses by existing theoretical frameworks. In addition, transient or metastable phases with positive free energy above the lowest-free energy ground state can be revealed by such real time (in situ) measurements. Metastable materials are ubiquitous in condensed matter and can show superior properties compared to their equilibrium form. This work discusses the value of emerging multimodal in situ characterizations exemplified on hybrid halide perovskites. Finally, the ways in which the implementation of in situ measurements can advance the materials science synthesis field as well as their role to enable close-loop feedback control and autonomous synthesis are discussed.

36 MATERIALS SCIENCE↗