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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Dynamic compressed sensing for real-time tomographic reconstruction

Electron tomography has achieved higher resolution and quality at reduced doses with recent advances in compressed sensing. Compressed sensing (CS) exploits the inherent sparse signal structure to efficiently reconstruct three-dimensional (3D) volumes at the nanoscale from undersampled measurements. However, the process bottlenecks 3D reconstruction with computation times that run from hours to days. Here we demonstrate a framework for dynamic compressed sensing that produces a 3D specimen structure that updates in real-time as new specimen projections are collected. Researchers can begin interpreting 3D specimens as data is collected to facilitate high-throughput and interactive analysis. Using scanning transmission electron microscopy (STEM), we show that dynamic compressed sensing accelerates the convergence speed by ~3-fold while also reducing its error by 27% for a Au/SrTiO 3 nanoparticle specimen. Before a tomography experiment is completed, the 3D tomogram has interpretable structure within ~33% of completion and fine details are visible as early as ~66%. Upon completion of an experiment, a high-fidelity 3D visualization is produced without further delay. Additionally, we report reconstruction parameters that tune data fidelity can be manipulated throughout the computation without re-running the entire process.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

ORDER AND CHAOS IN A THREE-DIMENSIONAL BINARY SYSTEM OF INTERACTING GALAXIES

We present a galactic gravitational model of three degrees of freedom in order to investigate and reveal the behavior of orbits in a binary quasar system. The two quasars are hosted in a pair of interacting disk galaxies. We study in detail the regular or chaotic character of motion in two different cases: the time-independent model in both two-dimensional (2D) and 3D dynamical systems, and the evolving 3D model. Our numerical calculations indicate that a large fraction of orbits in the 2D system are chaotic in the time-independent case. A careful analysis suggests that several Lindblad resonances are also responsible for the chaotic motion of stars in both host galaxies. In the time-dependent system, we follow the evolution of 3D orbits in our dynamical model, as the two interacting host galaxies develop dense and massive quasars in their cores by mass transportation from the disks to their nuclei. In this interesting case, there are orbits that change their orbital character from regular to chaotic and vice versa; there are also orbits that maintain their characters during the galactic evolution. These results strongly indicate that the ordered or chaotic nature of 3D orbits depends not only on the galactic interaction but also on the presence of quasars in the galactic cores of the host galaxies. The outcomes derived from our dynamical model are compared with observational data. Some theoretical arguments to support the numerically derived outcomes are presented, both in 2D and 3D systems, and a comparison with similar earlier work is also made.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Multiplexable intrinsic Fabry-Pérot interferometers inscribed by femtosecond laser for vibration measurement in high temperature environments

This article reports fabrication technique and demodulation algorithm developments to use multiplexable intrinsic Fabry-Pérot interferometer (IFPI) fiber sensor array for distributed vibration measurements at high temperatures. Using femtosecond laser direct writing scheme, IFPI array were fabricated through laser-induced Type II scattering points in single mode fiber cores. Reflection spectra of IFPI array were demodulated in real-time using modified Bunemen frequency analysis. The demodulation algorithm, which was implemented using a photodetector-array spectrometer, achieves 64-nε dynamic strain resolution at 1-kHz spectral acquisition rate and 2-kHz maximum vibration bandwidth. Performance and stabilities of IFPI sensor array were characterized from room temperatures to 800 °C. The static strain resolution was 0.6 με and the minimum detectable dynamic strain amplitude was 23 nε/√Hz at 800 °C. The multiplex performance was also tested by measuring dynamic strain in time domain through six IFPI sensor array fabricated in one fiber. This paper presents an integrated and low-cost sensing solution to perform distributed vibration measurements in harsh environments.

42 ENGINEERING↗
DOE OSTI2025

Comprehensive assessment of deep reinforcement learning approaches for economic dispatch in nuclear-driven microgrids

As the electrical grid integrates more variable renewable energy sources such as wind and solar, the demand for distributed and flexible systems to address this increased variability becomes critical. Nuclear-driven microgrids provide a promising solution by offering stable generation to complement intermittent renewables, ensuring grid reliability and operating efficiency. This paper proposes a recurrent deep reinforcement learning framework for optimal economic dispatch in a nuclear-powered microgrid integrating renewable energy sources, small modular reactors, battery storage systems, and balance-of-plant dynamics. A three-agent control architecture is developed, where demand and renewable energy agents act as forecasters, and a reinforcement learning-based dispatch agent performs real-time energy allocation. A nonlinear programming formulation is first used to generate an optimal baseline for benchmarking. The proposed dispatch controller, based on Proximal Policy Optimization enhanced with Long Short-Term Memory networks, exploits temporal correlations in system dynamics by taking advantage of the time series used as inputs to improve policy robustness under uncertainty. Comparative analysis against established deep reinforcement learning methods, including Proximal Policy Optimization with a feedforward architecture, Soft Actor-Critic, and Twin Delayed Deep Deterministic Policy Gradient, demonstrates superior performance. Numerical results indicate that the proposed controller achieves a 0.39% cost reduction relative to the nonlinear programming benchmark and outperforms other learning-based methods by generating additional revenue of up to 0.35%. All reinforcement learning controllers compute dispatch actions in less than 0.3 s, resulting in a computational speedup of more than three orders of magnitude over the nonlinear programming baseline. The findings of this paper highlight their applicability for real-time operation and control in nuclear-integrated microgrids under volatile operating conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Hydrologic Model Data for the East Fork Poplar Creek Watershed Simulated with the Advanced Terrestrial Simulator (ATS): Streamflow and Network Expansion–Contraction Dynamics

This dataset supports hydrologic modeling and stream network expansion–contraction analysis for the East Fork Poplar Creek (EFPC) Watershed in Tennessee. It includes a Jupyter notebook for model setup, model configuration files, simulation outputs, and derived products used to evaluate model performance and investigate stream dynamics under varying hydrologic conditions. The dataset was generated using the Watershed Workflow Python package and the Advanced Terrestrial Simulator (ATS), enabling integrated surface–subsurface hydrologic simulations using a stream-aligned mesh. Outputs include high-resolution time series of streamflow, active network length, water table depth, and related hydrologic variables. Also included are spatially explicit stream persistency indices and classifications of reaches as perennial or non-perennial. These data facilitate reproducibility and support further research on stream intermittency and variability in network extent.The model data archive is organized in following directories:1) model_setup_inputsContains the Watershed Workflow Jupyter notebooks (accessed through any open source code editor), selected input datasets, and resulting ATS input files, including XML files (access through any open source code editor), computational mesh (.exo files can be viewed using Paraview), and meteorological forcing files (.h5 files can be accessed through h5py python package and HDFView open source software). 2) model_outputsIncludes ATS simulation outputs relevant to this study. Time series of spatially integrated or averaged variables (e.g., streamflow, water table depth) are provided as CSV files. Select spatial fields (e.g., ponded depth and water table depth) are saved as pickled Python objects to reduce file size, and can be accessed through pickle package in Python. Key geometry objects from Watershed Workflow—such as the surface mesh and river tree—are also included to support analysis of streamflow persistency and expansion–contraction dynamics. These files can also be accessed through Watershed Workflow Python package.3) model_evaluationProvides observed streamflow time series and field survey-based flow regime classifications used to evaluate model performance. Jupyter notebooks for processing ATS outputs and comparing model predictions with observations to build confidence in the model prior to scientific analysis are also included.4) Q_L_relationshipsContains workflows for generating time series of discharge, active network length, and related hydrologic variables used in the stream network expansion–contraction analysis. Includes routines for delineating baseflow-dominated periods. For each catchment, notebooks and processed data (as pickled DataFrames accessed through Pandas Python package) are provided. 5) figure_scriptsProvides the Jupyter notebooks used to generate the figures presented in the paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The estimation of Poisson’s ratio by time-averaging and Cornu’s method for isotropic beams

Prior research suggests that direct static (e.g., uniaxial testing) and dynamic (e.g., ultrasonic wave propagation analysis) measurements differ in the estimation of Poisson’s ratio because anisotropies and heterogeneities in the sample material affect the two types of tests differently. Even assuming isotropic and homogeneous material properties, prior research further suggests that discrepancies between static/dynamic test results will exist because the error of the diagnostic techniques for the measurand are inherently different. Finally, thermodynamic effects are not present in static tests but can significantly affect dynamic test results. Given the potential for all these variables to produce discrepancies, it would be helpful to have the measurement of Poisson’s ratio obtainable from the same theory and experimental measurements by either static or dynamic testing methods. Our finite element calculations show that by combining time-averaged scanning digital holography with Cornu’s method, it is theoretically possible to estimate the effective Poisson’s ratio from the anticlastic contours at the antinode of the first out-of-plane bending mode shape. This is true regardless of frequency and therefore applicable for both static and dynamic measurements. Our results show that the estimate of Poisson’s ratio by Cornu’s method using data from simulations of mode shapes approaches the true value of Poisson’s ratio. Additionally, our research suggests that beam geometry and boundary conditions are fundamental factors limiting the convergence of the estimate of Poisson’s ratio to the true value of Poisson’s ratio regardless of performing a static or dynamic test.

42 ENGINEERING↗
DOE OSTI2014

Variational mixed quantum/semiclassical simulation of dihalogen guest and rare-gas solid host dynamics

A variational mixed quantum-semiclassical theory for the internal nuclear dynamics of a small molecule and the induced small-amplitude coherent motion of a low-temperature host medium is developed, tested, and used to simulate the temporal evolution of nonstationary states of the internal molecular and surrounding medium degrees of freedom. In this theory, termed the Fixed Vibrational Basis/Gaussian Bath (FVB/GB) method, the system is treated fully quantum mechanically while Gaussian wave packets are used for the bath degrees of freedom. An approximate time-dependent wave function of the entire model is obtained instead of just a reduced system density matrix, so the theory enables the analysis of the entangled system and bath dynamics that ensues following initial displacement of the internal-molecular (system) coordinate from its equilibrium position. The norm- and energy-conserving properties of the propagation of our trial wave function are natural consequences of the Dirac-Frenkel-McLachlan variational principle. The variational approach also stabilizes the time evolution in comparison to the same ansatz propagated under a previously employed locally quadratic approximation to the bath potential and system-bath interaction terms in the bath-parameter equations of motion. Dynamics calculations are carried out for molecular iodine in a 2D krypton lattice that reveal both the time-course of vibrational decoherence and the details of host-atom motion accompanying energy dissipation and dephasing. This work sets the stage for the comprehensive simulation of ultrafast time-resolved optical experiments on small molecules in low-temperature solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Quantum control landscape of bipartite systems

The control landscape of a quantum system A interacting with another quantum system B is studied. Only system A is accessible through time dependent controls, while system B is not accessible. The objective is to find controls that implement a desired unitary transformation on A, regardless of the evolution on B, at a sufficiently large final time. The freedom in the evolution on B is used to define an extended control landscape on which the critical points are investigated in terms of kinematic and dynamic gradients. A spectral decomposition of the corresponding extended unitary system simplifies the landscape analysis which provides: (i) a sufficient condition on the rank of the dynamic gradient of the extended landscape that guarantees a trap free search for the final time unitary matrix of system A, and (ii) a detailed decomposition of the components of the overall dynamic gradient matrix. Consequently, if the rank condition is satisfied, a gradient algorithm will find the controls that implements the target unitary on system A. It is shown that even if the dynamic gradient with respect to the controls alone is not full rank, the additional flexibility due to the parameters that define the extended landscape still can allow for the rank condition of the extended landscape to hold. Moreover, satisfaction of the latter rank condition subsumes any assumptions about controllability, reachability and control resources. Here satisfaction of the rank condition is taken as an assumption. The conditions which ensure that it holds remain an open research question. We lend some numerical support with two common examples for which the rank condition holds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

A general relativistic signature in the galaxy bispectrum: the local effects of observing on the lightcone

Next-generation galaxy surveys will increasingly rely on the galaxy bispectrum to improve cosmological constraints, especially on primordial non-Gaussianity. A key theoretical requirement that remains to be developed is the analysis of general relativistic effects on the bispectrum, which arise from observing galaxies on the past lightcone, as well as from relativistic corrections to the dynamics. As an initial step towards a fully relativistic analysis of the galaxy bispectrum, we compute for the first time the local relativistic lightcone effects on the bispectrum, which come from Doppler and gravitational potential contributions. For the galaxy bispectrum, the problem is much more complex than for the power spectrum, since we need the lightcone corrections at second order. Mode-coupling contributions at second order mean that relativistic corrections can be non-negligible at smaller scales than in the case of the power spectrum. In a primordial Gaussian universe, we show that the local lightcone projection effects for squeezed shapes at z ∼ 1 mean that the bispectrum can differ from the Newtonian prediction by ∼> 10% when the short modes are k ∼< (50 Mpc){sup −1}. These relativistic projection effects, if ignored in the analysis of observations, could be mistaken for primordial non-Gaussianity. For upcoming surveys which probe equality scales and beyond, all relativistic lightcone effects and relativistic dynamical corrections should be included for an accurate measurement of primordial non-Gaussianity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Non-uniqueness of quantum transition state theory and general dividing surfaces in the path integral space

Despite the fact that quantum mechanical principles do not allow the establishment of an exact quantum analogue of the classical transition state theory (TST), the development of a quantum TST (QTST) with a proper dynamical justification, while recovering the TST in the classical limit, has been a long standing theoretical challenge in chemical physics. One of the most recent efforts of this kind was put forth by Hele and Althorpe (HA) [J. Chem. Phys. 138, 084108 (2013)], which can be specified for any cyclically invariant dividing surface defined in the space of the imaginary time path integral. The present paper revisits the issue of the non-uniqueness of QTST and provides a detailed theoretical analysis of HA-QTST for a general class of such path integral dividing surfaces. While we confirm that HA-QTST reproduces the result based on the ring polymer molecular dynamics (RPMD) rate theory for dividing surfaces containing only a quadratic form of low frequency Fourier modes, we find that it produces different results for those containing higher frequency imaginary time paths which accommodate greater quantum fluctuations. This result confirms the assessment made in our previous work [Jang and Voth, J. Chem. Phys. 144, 084110 (2016)] that HA-QTST does not provide a derivation of RPMD-TST in general and points to a new ambiguity of HA-QTST with respect to its justification for general cyclically invariant dividing surfaces defined in the space of imaginary time path integrals. Finally, our analysis also offers new insights into similar path integral based QTST approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Modeling interval trendlines: Symbolic singular spectrum analysis for interval time series

Abstract In this article we propose an extension of singular spectrum analysis for interval‐valued time series. The proposed methods can be used to decompose and forecast the dynamics governing a set‐valued stochastic process. The resulting components on which the interval time series is decomposed can be understood as interval trendlines, cycles, or noise. Forecasting can be conducted through a linear recurrent method, and we devised generalizations of the decomposition method for the multivariate setting. The performance of the proposed methods is showcased in a simulation study. We apply the proposed methods so to track the dynamics governing the Argentina Stock Market (MERVAL) in real time, in a case study over a period of turbulence that led to discussions of the government of Argentina with the International Monetary Fund.

de Carvalho, Miguel↗
DOE OSTI2020

Linking classical PRA models to a dynamic PRA

Here, this paper presents a series of methods designed to incorporate classical Probabilistic Risk Assessment (PRA) models such as Event Trees (ETs) and Fault Trees (FTs) into dynamic PRA. In contrast to classical PRA, dynamic PRA couples stochastic methods with system simulators to determine the risks associated with complex systems such as nuclear power plants. Compared with classical PRA methods, they can evaluate with higher resolution the safety impact of timing and sequencing of events on the progression of the accident. As part of a dynamic PRA analysis, it is not uncommon that parts of the system to be analyzed might not require a computationally expensive simulation model. These parts could be in fact modeled by employing classical PRA models (e.g., a FT). Here, we present a set of methods and tools that can be used to link the most common classical PRA models (ETs, FTs, reliability block diagrams and Markov models) to simulation codes such as RELAP5-3D: creating a “hybrid PRA.” In order to show the potential of such an hybrid PRA we employ this method to verify ET modeling assumptions (e.g., success criteria) using a large break loss of coolant accident initiating event as a test case. In this respect, we link a set of FTs from the original PRA to the RELAP5-3D code and perform a hybrid PRA. The FTs are employed to model the control logic of several safety systems and to propagate component failures throughout the system. Provided the generated dynamic PRA data, we show how conservative assumptions in the original PRA can be identified and how such original PRA can be modified by updating success criteria captured by the set of RELAP5-3D simulation runs.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2019

A Consistent Model of Ultrafast Energy Transfer in Peridinin Chlorophyll-a Protein Using Two-Dimensional Electronic Spectroscopy and Förster Theory

Solar light harvesting begins with electronic energy transfer in structurally complex light-harvesting antennae such as the peridinin chlorophyll-a protein from dinoflagellate algae. Peridinin chlorophyll-a protein is composed of a unique combination of chlorophylls sensitized by carotenoids in a 4:1 ratio, and ultrafast spectroscopic methods have previously been utilized in elucidating their energy transfer pathways and timescales. However, due to overlapping signals from various chromophores and competing pathways and timescales, a consistent model of intra-protein electronic energy transfer has been elusive. Here, we used broadband two-dimensional electronic spectroscopy, which alleviates the spectral congestion by dispersing excitation and detection wavelengths. Inter-chromophoric couplings appear as cross peaks in two-dimensional electronic spectra, and these spectral features were observed between the peridinin S2 states and chlorophyll-a Qx and Qy states. In addition, the inherently high time- and frequency-resolution of 2DES enabled accurate determination of the ultrafast energy transfer dynamics. Kinetic analysis near the peridinin S1 excited state absorption, which forms in 24 fs after optical excitation, reveals an ultrafast energy transfer pathway from the peridinin S2 state to the chlorophyll-a Qx state—a hitherto unconfirmed pathway critical for fast inter-chromophoric transfer. Lastly, we propose a model of ultrafast peridinin chlorophyll-a protein photophysics that (1) includes a conical intersection between peridinin S2 and S1 states in order to explain both the ultrafast peridinin S1 formation and the residual peridinin S2 population for energy transfer to chlorophyll-a, and (2) computationally- and experimentally-derived peridinin S2 site energies that support the observed ultrafast peridinin S2 to chlorophyll-a Qx energy transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Non-stoichiometry Governs the Pathway from Amorphous to Crystalline Calcium Carbonate

The controlled crystallization of calcium carbonate underlies the elaborate architectures of marine corals, the design of biomimetic materials, and the global carbon cycle. Despite its ubiquity, the chemical mechanisms that govern the crystallization of calcium carbonate from its amorphous precursor, amorphous calcium carbonate (ACC), remain elusive, largely due to the difficulty in resolving the structure and chemistry of this transient amorphous state. Here, we use time-lapse photography, image analysis, spatially resolved pH determination, in situ synchrotron pair distribution function (PDF) analysis, and dynamic nuclear polarization (DNP) solid-state nuclear magnetic resonance (NMR) spectroscopy to reveal pervasive compositional variability in ACC that underpins its metastability and crystallization. By evaluating the kinetics of the amorphous-to-crystalline transition across different solution chemistries, we demonstrate that ACC is non-stoichiometric and CO 3 -deficient. Counterions from the precursor (e.g., NO 3 - from Ca(NO 3 ) 2 ) substitute into the ACC network, displacing CO 3 ions and mediating both ACC stability and transformation. Crystallization proceeds through refinement of the stoichiometry toward CaCO 3 and uptake of free CO 3 2- anions. Furthermore, these findings are consistent across a wide range of concentrations and different carbonate sources, explaining the diverse behaviors observed for ACC and providing a chemical framework for controlling calcium carbonate crystallization.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Three dimensional simulations of pattern formation during high-pressure, freely localized microwave breakdown in air

Recent experiments have demonstrated that a freely localized 100 GHz microwave discharge can propagate towards the microwave source with high speed, forming a complex pattern of self-organized filaments. We present three-dimensional simulations of the formation and propagation of such patterns that reveal more information on their nature and interaction with the electromagnetic waves. The developed three-dimensional Maxwell-plasma solver permits the study of different forms of incident field polarization. Results for linear and circular polarization of the wave are presented and comparisons with recent experiments show a good overall agreement. The three dimensional simulations provide a quantitative analysis of the parameters controlling the time and length scales of the strongly non-linear plasma dynamics and could be useful for potential microwave plasma applications such as aerodynamic flow and combustion control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

A new multi-dimensional general relativistic neutrino hydrodynamics code for core-collapse supernovae. IV. The neutrino signal

Considering six general relativistic, two-dimensional (2D) supernova (SN) explosion models of progenitor stars between 8.1 and 27 M {sub ☉}, we systematically analyze the properties of the neutrino emission from core collapse and bounce to the post-explosion phase. The models were computed with the VERTEX-COCONUT code, using three-flavor, energy-dependent neutrino transport in the ray-by-ray-plus approximation. Our results confirm the close similarity of the mean energies, (E), of ν-bar {sub e} and heavy-lepton neutrinos and even their crossing during the accretion phase for stars with M ≳ 10 M {sub ☉} as observed in previous 1D and 2D simulations with state-of-the-art neutrino transport. We establish a roughly linear scaling of 〈E{sub ν-bar{sub e}}〉 with the proto-neutron star (PNS) mass, which holds in time as well as for different progenitors. Convection inside the PNS affects the neutrino emission on the 10%-20% level, and accretion continuing beyond the onset of the explosion prevents the abrupt drop of the neutrino luminosities seen in artificially exploded 1D models. We demonstrate that a wavelet-based time-frequency analysis of SN neutrino signals in IceCube will offer sensitive diagnostics for the SN core dynamics up to at least ∼10 kpc distance. Strong, narrow-band signal modulations indicate quasi-periodic shock sloshing motions due to the standing accretion shock instability (SASI), and the frequency evolution of such 'SASI neutrino chirps' reveals shock expansion or contraction. The onset of the explosion is accompanied by a shift of the modulation frequency below 40-50 Hz, and post-explosion, episodic accretion downflows will be signaled by activity intervals stretching over an extended frequency range in the wavelet spectrogram.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

EVIDENCE FOR EVAPORATION-INCOMPLETE CONDENSATION CYCLES IN WARM SOLAR CORONAL LOOPS

Quasi-constant heating at the footpoints of loops leads to evaporation and condensation cycles of the plasma: thermal non-equilibrium (TNE). This phenomenon is believed to play a role in the formation of prominences and coronal rain. However, it is often discounted as being involved in the heating of warm loops because the models do not reproduce observations. Recent simulations have shown that these inconsistencies with observations may be due to oversimplifications of the geometries of the models. In addition, our recent observations reveal that long-period intensity pulsations (several hours) are common in solar coronal loops. These periods are consistent with those expected from TNE. The aim of this paper is to derive characteristic physical properties of the plasma for some of these events to test the potential role of TNE in loop heating. We analyzed three events in detail using the six EUV coronal channels of the Solar Dynamics Observatory/Atmospheric Imaging Assembly. We performed both a differential emission measure (DEM) and a time-lag analysis, including a new method to isolate the relevant signal from the foreground and background emission. For the three events, the DEM undergoes long-period pulsations, which is a signature of periodic heating even though the loops are captured in their cooling phase, as is the bulk of the active regions. We link long-period intensity pulsations to new signatures of loop heating with strong evidence for evaporation and condensation cycles. We thus simultaneously witness widespread cooling and TNE. Finally, we discuss the implications of our new observations for both static and impulsive heating models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Rapid freezing of water under dynamic compression

Understanding the behavior of materials at extreme pressures is a central issue in fields like aerodynamics, astronomy, and geology, as well as for advancing technological grand challenges such as inertial confinement fusion. Dynamic compression experiments to probe high-pressure states often encounter rapid phase transitions that may cause the materials to behave in unexpected ways, and understanding the kinetics of these phase transitions remains an area of great interest. We examine experimental and theoretical/computational efforts to study the freezing kinetics of water to a high-pressure solid phase known as ice VII. We first present a detailed analysis of dynamic compression experiments in which water has been observed to freeze on sub-microsecond time scales to ice VII. This is followed by a discussion of the limitations of currently available molecular and continuum simulation methods in modeling these experiments. We then describe how our phase transition kinetics models, which are based on classical nucleation theory, provide a more physics-based framework that overcomes some of these limitations. We give suggestions on future experimental and modeling work on the liquid–ice VII transition, including an outline of the development of a predictive multiscale model in which molecular and continuum simulations are intimately coupled.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗