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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optimizing spectral phase transfer in four-wave mixing with gas-filled capillaries

Four-wave mixing (FWM) in gas-filled hollow-core capillaries, a nonlinear optical process that mixes signal and pump photon frequencies to generate idler frequency photons, offers a method for precise spectral phase transfer from signal to idler at ultrashort timescales and extreme powers. However, this regime is challenged by competing linear and nonlinear dynamics, leading to significant trade-offs between spectral phase transfer and conversion efficiency. Our computational investigation focuses on the upconversion of femtosecond pulses from the infrared (IR) to the ultraviolet (UV), a range notoriously difficult to manipulate. We explore an intermediate energy regime that strikes an optimal balance between FWM-mediated phase-transfer fidelity and nonlinear conversion efficiency. By adjusting the energy ratios and spectral phase profiles of the input signal, we achieve conversion efficiencies of approximately 5-15% while maintaining an effective quasi-linear spectral phase transfer. These findings will contribute to establishing first-principles and scaling laws essential for applications such as high-precision imaging, spectroscopy, quantum transduction, and distributed entangled interconnects, facilitating advanced control of ultrafast photonic and electronic wavepackets in quantum materials with unprecedented spatial and temporal precision.

Zhang, Hao↗
DOE OSTI2020

The matrix product approximation for the dynamic cavity method

Stochastic dynamics of classical degrees of freedom, defined on vertices of locally tree-like graphs, can be studied in the framework of the dynamic cavity method which is exact for tree graphs. Such models correspond for example to spin-glass systems, Boolean networks, neural networks, and other technical, biological, and social networks. The central objects in the cavity method are edge messages—conditional probabilities of two vertex variable trajectories. In this paper, we discuss a rather pedagogical derivation for the dynamic cavity method, give a detailed account of the novel matrix product edge message (MPEM) algorithm for the solution of the dynamic cavity equation as introduced, and present optimizations and extensions. Matrix product approximations of the edge messages are constructed recursively in an iteration over time. Computation costs and precision can be tuned by controlling the matrix dimensions of the MPEM in truncations. Without truncations, the dynamics is exact. Data for Glauber–Ising dynamics shows a linear growth of computation costs in time. In contrast to Monte Carlo simulations, the approach has a much better error scaling. Hence, it gives for example access to low probability events and decaying observables like temporal correlations. Here, we discuss optimized truncation schemes and an extension that allows to capture models which have a continuum time limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Comparisons Between Array Derived Dynamic Strain Rate (ADDS) and Fiber‐Optic Distributed Acoustic Sensing (DAS) Strain Rate

Abstract Distributed acoustic sensing (DAS) strain rate and particle velocity can be compared through approximate scaling with medium velocity. We instead performed a direct comparison between array derived dynamic strain (ADDS) rate and DAS strain rate for six frequency bands. The PoroTomo project at Brady's Hot Springs, Nevada, deployed a 240‐geophone 3C array co‐located with fiber‐optic DAS system and 8.7 km of buried cable. We selected subsets of the geophone array to create four smaller arrays and computed ADDS. The horizontal components of the ADDS were rotated into the direction of the fiber‐optic cable and then compared with the observed DAS strain rates. From three example regional earthquakes of local magnitudes 2.9, 4.1, and 4.3, the ADDS are found to be coherent with DAS for frequencies ≤1 Hz. For frequencies >1‐Hz, this correlation decays quickly. Small differences between linear and areal dynamic strains at 1‐Hz suggest poor signal‐to‐noise or localized strain that is perturbed by shallow heterogeneities compare to the average strain propagating across the geophone array. The implication is that around 1‐Hz, straight fiber DAS is measuring axial strain along the fiber and can provide good approximations to translational particle motions. However, above 1‐Hz, DAS becomes more sensitive to shallow velocity gradients that can be beneficial for geophysical imaging yet becomes a limitation for traditional seismic analysis methods depending on absolute amplitude and phase from translational particle motions.

58 GEOSCIENCES↗
DOE OSTI2026

A parametric study of slow dynamic nonlinear elasticity with comparisons to models

Several phenomenological models that aspire to quantitative description of anomalous nonlinear mesoscopic elasticity are reviewed and compared with laboratory measurements. This class of nonlinearity, best known perhaps for slow dynamics and aging, is seen widely in imperfectly consolidated granular solids but is not well understood. Typical slow dynamic tests show that a modest conditioning oscillatory "pump" strain depresses material stiffness, which then recovers like the logarithm of time after conditioning ceases. Several phenomenological models based on physical arguments have been proposed that predict the material stiffness response to arbitrary pump strain histories during conditioning and recovery. Approximate closed form and numerical solutions to the models are presented that predict the quantitative influence of three key pump parameters: the pump's strain amplitude, the pump's strain rate, and the pump’s duration. Laboratory measurements on Berea sandstone, concrete and a confined single aluminum bead find that slow dynamic responses are linear in pump strain and independent of pump frequency. Measurements also show that, after pump-off, stiffness recovers over times far longer than the pump duration. These observations and others are compared to model predictions. One of the considered models, based on a picture of fast brittle damage and slow healing, successfully matches all these behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Composite entanglement topology and extensional rheology of symmetric ring-linear polymer blends

Extensive molecular simulations are applied to characterize the equilibrium dynamics, entanglement topology, and nonlinear extensional rheology of symmetric ring-linear polymer blends with systematically varied ring fraction ϕR. Chains with degree of entanglement Z≈14 are mixed to produce 10 well-entangled systems with ϕR varying from neat linear to neat ring melts. Z is large enough that except for very large ϕR, the rings are threaded by multiple linear chains in equilibrium. Primitive path analysis is used to visualize and quantify the structure of the composite ring-linear entanglement network. We measure the quantity of ring-linear threading and linear-linear entanglement as a function of ϕR and identify with simple arguments a ring fraction ϕR≈0.4 where the topological constraints of the composite entanglement network are maximized. These topological analyses are used to rationalize the ϕR-dependence of ring and linear chain dynamics, conformations, and rheology. Simulations of startup uniaxial elongation flows demonstrate the extensional stress overshoot observed in recent filament stretching experiments and characterize how it depends on the blend composition and entanglement topology. The overshoot is driven by an overstretching and recoil of ring polymers due to the convective unthreading of rings from linear chains.

O’Connor, Thomas C.↗
DOE OSTI2020

Modeling Nonperturbative Field-Driven Vibronic Dynamics: Selective State Preparation and Nonlinear Spectroscopy

The partially linearized density matrix formalism for nonadiabatic dynamics is adapted to incorporate a classical external electromagentic field into the system Hamiltonian. This advancement encompasses the possibility of describing field-driven dynamics and computing a variety of linear and nonlinear spectroscopic signals beyond the perturbative limit. Here, the capabilities of the developed approach are demonstrated on a simple two-state vibronic model coupled to a bath, for which we (a) perform an exhaustive search in the field parameter space for optimal state preparation and (b) compute time-resolved transient absorption spectroscopy to monitor the effect of different pulse shapes on measurable experimental signals. While no restrictions on the form of the field have to be assumed, we focus here on Gaussian shaped (linearly) chirped pulses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Theory and simulations of linear and nonlinear two-dimensional Rayleigh–Taylor dynamics with variable acceleration

Interfacial Rayleigh–Taylor mixing is crucial to describing important natural and engineering processes, such as exploding supernovae, laser micromachining, hot spots in inertial confinement fusion, and optical telecommunications. These require the characterization of the time dependence of the driving acceleration. We compare our theoretical formulation based on group theory foundations with interface-capturing numerical simulations for linear and nonlinear two-dimensional Rayleigh–Taylor instabilities in a finite-sized domain with time-varying acceleration over broad ranges of Atwood numbers and acceleration exponents. Detailed corroboration between theory and simulations is provided for this foundational case. Both demonstrate the strong interfacial nature of Rayleigh–Taylor instabilities, which suggests that practical flow fields can be reconstructed from the derived fluid potential using the proposed theory. A robust agreement is also obtained for the early and late-time evolution of the amplitudes of the bubble and spike, which demonstrate that the Rayleigh–Taylor flow can transition to the mixing regime even for a single-mode initial perturbation. Corroboration with experiments of high energy density plasmas motivated by studies of supernovae is also achieved. In addition, a long-standing puzzle in Rayleigh–Taylor dynamics on the interplay between the acceleration, the shear, and the interface morphology in the theory and simulations is resolved by accounting for finite viscosity of the fluids. The characterization of Rayleigh–Taylor instabilities as a highly interfacial phenomenon provides valuable insight into its multiscale nature, which enhances the design and understanding of numerous processes of practical interest.

42 ENGINEERING↗
DOE OSTI2024

Kernel polynomial method for linear spin wave theory

Calculating dynamical spin correlations is essential for matching model magnetic exchange Hamiltonians to momentum-resolved spectroscopic measurements. A major numerical bottleneck is the diagonalization of the dynamical matrix, especially in systems with large magnetic unit cells, such as those with incommensurate magnetic structures or quenched disorder. In this paper, we demonstrate an efficient scheme based on the kernel polynomial method for calculating dynamical correlations of relevance to inelastic neutron scattering experiments. This method reduces the scaling of numerical cost from cubic to linear in the magnetic unit cell size.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Incorporation of market signals for the optimal design of post combustion carbon capture systems

Recent studies have shown that fossil generators equipped with post-combustion carbon capture (PCC) systems are needed to reduce the cost of deep decarbonization. Such generators need to be flexible and responsive to grid conditions, particularly in a high variable renewable energy (VRE) environment. In this work, we evaluate the net present value (NPV) of retrofitting an existing natural gas combined cycle (NGCC) unit with a flexible PCC system while incorporating market signals from a high VRE grid. We use our industrial partner’s NGCC configuration as representative of existing NGCC units and Svante’s rapid-temperature swing adsorption (TSA) for PCC. Because of its ability to rapidly startup/shutdown and ramp-up/ramp-down, the chosen capture technology is very attractive for load-following operations. For a given set of market signals, we formulate a two-stage stochastic multi-period optimization problem, under the price-taker assumption, to simultaneously optimize the design of the capture system and operation of the entire plant. Rigorous models for the NGCC unit, PCC system, and compression system are developed using commercial process simulators and validated with either plant or vendor data. For computational tractability, we develop surrogate/reduced-order models for use in the optimization problem. The surrogate model for the NGCC plant is constructed by linearizing the rigorous dynamic model at 75% load, while data-driven nonlinear surrogate models for the capture and compression systems are constructed using simulation data from the rigorous models. The optimization problem, formulated as a mixed integer bilinear program, is implemented in the IDAES® integrated platform and solved to global optimality using Gurobi 9.5. Using this formulation, we determine the profitability of retrofitting an existing NGCC unit with the chosen capture system for multiple regions in the U.S. under two scenarios with different carbon prices. Importantly, the results show that the optimal decision strongly depends on the region and on the carbon price, thereby demonstrating the importance of the inclusion of market signals in the design process.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

How Cooperatively Folding Are Homopolymer Molecular Knots?

Detailed thermodynamic analysis of complex systems with multiple stable configurational states allows for insight into the cooperativity of each individual transition. In this work, we derive a heat capacity decomposition comprising contributions from each individual configurational state, which together sum to a baseline heat capacity, and contributions from each state-to-state transition. We apply this analysis framework to a series of replica exchange molecular dynamics simulations of linear and 1-1 coarse-grained homo-oligomer models, which fold into stable, configurationally well-defined molecular knots, in order to better understand the parameters leading to stable and cooperative folding of these knots. We find that a stiff harmonic backbone bending angle potential is key to achieving knots with specific 3D structures. Tuning the backbone equilibrium angle in small increments yields a variety of knot topologies. Populations of different knotted states as a function of temperature can also be manipulated by tuning the backbone torsion stiffness or by adding side-chain beads. We find that sharp total heat capacity peaks for the homo-oligomer knots are largely due to a coil-to-globule transition rather than a cooperative knotting step. Furthermore, in some cases, the cooperativity of globule-to-knot and coil-to-globule transitions is comparable, suggesting that highly cooperative folding to knotted structures can be achieved by refining the model parameters or adding sequence specificity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhanced Interfacial Bonding of Graft Copolymers

To understand how thermoplastic welding strength can be tuned through chemical modifications and macromolecular topology, we combined coarse-grained molecular dynamics (MD) simulations with experimental validation. Our simulations examined the diffusion dynamics of both linear and graft polymers across representative interfaces, revealing that diffusion-controlled interdigitation follows a power law, with the exponent decreasing from 0.34 to 0.11 as grafting density increases from 7.5 to 196% (with side chains grafted to both sides of a monomer unit). The addition of side chains enhances welding efficiency, as dense bottlebrush polymers with high grafting density reach maximum rupture strength faster than linear polymers. However, their saturated rupture strength is lower. This observation is subsequently corroborated by experimental lap-shear tests comparing linear polyethylene with octene grafted polyethylene elastomers. Our MD simulations show that unlike linear polymers, where backbone entanglements dominate, the grafted side chains introduce mechanisms in addition to entanglement dilution. The rapid interdigitation of side chains creates a dense mesh of entropic van der Waals contacts, which can also enhance the film welding. Furthermore, our MD simulations reveal a brittle rupture behavior in linear and comb-like (mildly grafted) polymers, while bottlebrush (densely grafted) polymers display elastomeric behavior with a pronounced stress plateau prior to fracture. Our simulations deconvolute the influence of polymer topology on deformation behavior. The rate of polymer deformation becomes lower than the applied strain rate prior to rupture, and the onset of this deviation is progressively delayed from linear to bottlebrush polymers. This trend highlights the critical role of molecular architecture in governing the mechanical response. In conclusion, these results provide deeper insight into the underlying welding mechanisms of topological polymers and present a potential approach for mitigating the interface anisotropy that is inherent in advanced manufacturing techniques such as fused filament fabrication.

graft copolymers↗
DOE OSTI2021

The Phase-Locking of Tropical North Atlantic and the Contribution of ENSO

The Tropical North Atlantic (TNA) is characterized by significant interannual variability in sea surface temperature (SST), which is phase-locked to the boreal spring. In this study, the phase-locking of TNA is investigated by adopting a linear stochastic-dynamical model (SDM) using seasonally modulated TNA feedbacks together with the seasonal modulation of ENSO forcing. In the observations, the role of local TNA feedbacks and ENSO forcing in TNA phase-locking are equivalently important with both preferring the peak of TNA variability to appear in the boreal spring. Besides, the seasonal modulation of TNA feedbacks and ENSO forcing strength are both mainly controlled by thermodynamic processes. In most climate models, the contribution of ENSO on TNA phase-locking is weaker than that in observations. The strength of ENSO-related TNA phase-locking is highly correlated with the relationship between ENSO and TNA, which is mainly determined by the amplitude of ENSO and its teleconnection patterns.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Shallow Soil Response to a Buried Chemical Explosion With Geophones and Distributed Acoustic Sensing

Abstract Shallow sediments can respond non‐linearly to large dynamic strains and undergo a subsequent healing phase as the material gradually recovers following the passing of seismic waves. This study focuses on the physical changes in the subsurface caused by the shaking from a buried chemical explosion detonated in a borehole in Nevada, USA, as a part of the Source Physics Experiment Phase II. The explosion damaged the shallow subsurface and modified the frequency content recorded by 491 geophones and 2240 Distributed Acoustic Sensing (DAS) channels within 2.5 km from surface ground zero. We observe a gradual shift of resonance frequencies in the 10–25 Hz frequency band in the hours following the explosion and develop a method to characterize the related logarithm‐type healing process of the shallow (i.e., upper ∼25 m) subsurface. We find that stronger levels of ground motion increase the relative degree of damage and duration of the subsurface healing; with the spall region exhibiting the largest degree of damage and longest healing recovery time. We observe coherent spatial patterns of damage with the region located to the southeast of the explosion exhibiting more damage than the southwest region. This study demonstrates that both DAS and co‐located geophones capture similar temporal changes associated with the physical processes occurring in the subsurface, with the high‐density sampling of DAS measurements enabling a new capability to monitor the fine‐scale changes of the Earth's shallow subsurface following the detonation of a buried explosion.

Viens, Loïc↗
DOE OSTI2025

Ineffectiveness of formamidine in suppressing ultralow thermal conductivity in cubic hybrid perovskite FAPbI 3

Understanding lattice dynamics and thermal transport mechanisms in cubic hybrid organic–inorganic perovskites remain challenging due to strong anharmonicity and phase transitions. Here, we investigate the thermal transport behavior in benchmark cubic hybrid perovskite FAPbI 3 by coupling first principles-based anharmonic lattice dynamics with a linearized Wigner transport equation. Using the Temperature-Dependent Effective Potential (TDEP) method, we stabilize the negative soft modes, primarily dominated by organic FA + cations. Our calculations predict an ultra-low thermal conductivity of ~$0.63\,{\rm{W}}{{\rm{m}}}^{-1}{{\rm{K}}}^{-1}$ at 300 K, following a temperature dependence of T −0.740 . Contrary to common assumptions, we find that the [PbI 3 ] 1- units, rather than FA + cations, dominate thermal resistance. Furthermore, we demonstrate that anharmonic force constants are highly temperature-sensitive, relying on 0-K force constants significantly underestimates thermal conductivity. Our study not only elucidates the microscopic mechanisms governing thermal transport in FAPbI 3 but also provides a robust framework for modeling heat conduction in hybrid organic-inorganic compounds.

Zheng, Jiongzhi [Dartmouth College, Hanover, NH (U↗
DOE OSTI2025

Deep Koopman operators for causal discovery

Causal discovery aims to identify cause-effect mechanisms for better scientific understanding, explainable decision-making, and more accurate modeling. Standard statistical frameworks, such as Granger causality, lack the ability to quantify causal relationships in nonlinear dynamics due to the presence of complex feedback mechanisms, timescale mixing, and nonstationarity. Thus, applying these methods to study causal dynamics in real-world systems, such as the Earth, is a major challenge. Addressing this shortcoming, we leverage deep learning and a Koopman operator-theoretic formalism to present a class of causal discovery algorithms. Kausal uses deep Koopman operator methods to approximate nonlinear dynamics in a linearized vector space in which traditional causal inference methods such as Granger causality can be more easily applied. Our idealized experiments demonstrate Kausal’s superior ability in discovering and characterizing causal signals compared to existing deep learning and non-deep learning state-of-the-art approaches. Finally, the successful identification of major El Niño and La Niña events in observations showcases Kausal’s skill to handle real-world applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Relative sensitivity of plastic scintillator: A comparative analysis with 60 Co gamma rays, deuterium–deuterium, and deuterium–tritium neutrons

A plastic scintillator has found extensive application in the realm of high-energy physics and national security science. Many applications in those fields often involve the simultaneous production of photons, neutrons, and charged particles, which makes the relative sensitivity information for these different radiation types important. In this study, we have adopted a multi-head detector comprised of a plastic scintillator and high gain phototubes, which provides a large dynamic range and linearity. A comparative study on the relative sensitivities of plastic scintillators was facilitated by adopting three distinct radiation calibration sources (i.e., 60 Co γ rays, DD neutrons, and DT neutrons). Neutrons from a DD source generate a comparable level of scintillation to gamma rays emitted by 60 Co (i.e., 60 Co-γ/DD-n = 0.92 ± 16%). DT neutrons induce ~3.5 times the scintillation observed with DD neutrons (i.e., DT-n/DD-n = 3.5 ± 28%). In addition, the Geant4 simulation granted us valuable insights into the relative sensitivity of the scintillator. This comparative study will provide a useful database for users in diverse applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Assessment of empirical interatomic potential to predict thermal conductivity in ThO 2 and UO 2

Computing vibrational properties of crystals in the presence of complex defects often necessitates the use of (semi-)empirical potentials, which are typically not well characterized for perfect crystals. In this study we explore the efficacy of a commonly used embedded-atomempirical interatomic potential for the U x Th 1- x O 2 system, to compute phonon dispersion, lifetime, and branch specific thermal conductivity. Our approach for ThO 2 involves using lattice dynamics and the linearized Boltzmann transport equation to calculate phonon transport properties based on second and third order force constants derived from the empirical potential and from first-principles calculations. For UO 2 , to circumvent the accuracy issues associated with first-principles treatments of strong electronic correlations, we compare results derived from the empirical interatomic potential to previous experimental results. It is found that the empirical potential can reasonably capture the dispersion of acoustic branches, but exhibits significant discrepancies for the optical branches, leading to overestimation of phonon lifetime and thermal conductivity. The branch specific conductivity also differs significantly with either first-principles based results (ThO 2 ) or experimental measurements (UO 2 ). These findings suggest that the empirical potential needs to be further optimized for robust prediction of thermal conductivity both in perfect crystals and in the presence of complex defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗