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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The shock physics of giant impacts: Key requirements for the equations of state

We discuss major challenges in modeling giant impacts between planetary bodies, focusing on the equations of state (EOS). During the giant impact stage of planet formation, rocky planets are melted and partially vaporized. However, most EOS models fail to reproduce experimental constraints on the thermodynamic properties of the major minerals over the required phase space. Here, we present an updated version of the widely-used ANEOS model that includes a user-defined heat capacity limit in the thermal free energy term. Our revised model for forsterite (Mg 2 SiO 4 ), a common proxy for the mantles of rocky planets, provides a better fit to material data over most of the phase space of giant impacts. We discuss the limitations of this model and the Tillotson equation of state, a commonly used alternative model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Kinetic Phase Transition in the Semi-infinite Spin-1 Ising Model Under a Periodically Oscillating Magnetic Field

The kinetics of the semi-infinite Ising model in the presence of a time-dependent oscillating external field is studied within the framework of the mean-field approach. We use the Glauber-type stochastic dynamics to describe the evolution time of this system. We present a variety of phase in a semi-infinite cubic ferromagnet with spin-1 in two different, planes; phase diagrams contain (BF, S {sub 1}P, SP) phase, (BF, S {sub 1}F, SP) phase, completely ordered phase (BF, S {sub 1}F, SF) and completely disordered phase (BP, S {sub 1}P, SP), which strongly depend on interaction parameters. The nature first and second orders of the transitions is characterized by studying the thermal behaviors of the dynamic magnetizations. Furthermore, the system exhibits dynamical tricritical phenomenon and the reentrant behaviors. The magnetizations and phase space trajectories are given and discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Probing reaction channels via reinforcement learning

Abstract Chemical reactions are dynamical processes involving the correlated reorganization of atomic configurations, driving the conversion of an initial reactant into a result product. By virtue of the metastability of both the reactants and products, chemical reactions are rare events, proceeding fleetingly. Reaction pathways can be modelled probabilistically by using the notion of reactive density in the phase space of the molecular system. Such density is related to a function known as the committor function, which describes the likelihood of a configuration evolving to one of the nearby metastable regions. In theory, the committor function can be obtained by solving the backward Kolmogorov equation (BKE), which is a partial differential equation (PDE) defined in the full dimensional phase space. However, using traditional methods to solve this problem is not practical for high dimensional systems. In this work, we propose a reinforcement learning based method to identify important configurations that connect reactant and product states along chemical reaction paths. By shooting multiple trajectories from these configurations, we can generate an ensemble of states that concentrate on the transition path ensemble. This configuration ensemble can be effectively employed in a neural network-based PDE solver to obtain an approximation solution of a restricted BKE, even when the dimension of the problem is very high. The resulting solution provides an approximation for the committor function that encodes mechanistic information for the reaction, paving a new way for understanding of complex chemical reactions and evaluation of reaction rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1970

Proposal to Accomplish Phase B Space Shuttle Program

This proposal has been prepared in response to National Aeronautics and Space Administration Request for Proposal No. 10-8423, dated February 20, 1970, and Amendments No.1, 2, 3, & 4 thereto. It is firm for a period of not less than one hundred twenty (120) days from March 30, 1970. The executed certifications requested in Enclosures 5 and 6 of the Request for Proposal are appended at the end of this proposal. Grumman Aerospace Corporation, along with its associates -- the General Electric Company, Eastern Airlines, the Northrop Corporation, and the Aerojet-General Corporation -- are pleased to submit this proposal. This study must prove that technical challenges can be met at a cost commensurate with realistic national funding levels at an early date, (perferably prior to the late 1977 initial operating capability (IOC) indicated in the Statement of Work). We have assembled a team of extremely competent associates. Together, we are fully qualified to study all facets of the proposed Phase B study, and to develop and build the product. We believe we have already made a promising start toward defining the concept of the space shuttle system.

Mead, Lawrence M.↗
DOE OSTI2023

Hydro-Code Implementation and Testing of a Kinetic Phase Transition Framework

In this report we describe the Kinetic Phase Transition (KPT) framework that has been worked out over the last 10 years (from around 2014) and the implementation of it into three different codes, the one-dimensional hydro- LASLO and the three-dimensional magneto-hydro- ALEGRA, Sandia codes, via subroutines in the LAMBDA Equations of State and constitutive models package, and Flag, an arbitrary Lagrangian-Eulerian multiphysics code developed within the Lagrangian Applications project (LAP) at LANL. We discuss the introduction of phase mass (and/or volume) fractions that are needed in a code for it to be ‘phase aware’, that is, not only the thermodynamic state is known in each point but also the mixture of the materials’ phases in that point. Further we point to the need of a full Equations of State for each phase in a material to achieve phase awareness and we review the equilibrium phase model, where a phase mixture is at its lowest Gibbs free energy state, to make this point clear. Contrasting the kinetic phase transition to this equilibrium model seamlessly introduce us to the KPT framework that is subsequently thoroughly discussed. While the determination of the total state and the states and mass fractions of phases in each point is a problem that can borrow many of its numerical details from Eulerian codes and mixture of materials (not phases), the update of mass fractions with time in a KPT framework needs a new set of considerations. General for any update model is that we need to prevent mass fractions from becoming unphysical (negative or their sum to be larger than one). We have solved this problem by implementing a subdivision of the hydro time step that prevents the phase from being fully present to not present at all in one subdivided time step by limiting the size of the subdivided time step. This scheme also corrects numerical problems from abrupt changes in parameter values, the so called Gibbs phenomena, that gives rise to slushing between phases in the KPT framework. Interspersed throughout the report are discussions on different thermodynamics considerations. EOS validity windows, limitations on the EOS phase space, are needed for the KPT framework and are discussed separately and exemplified. The KPT framework described in this report has been verified by code comparison, but validation is still an active area of research. There is room for improvement in the update model, both in the model for determination of rates and in how to prevent the mass fractions from becoming unphysical. In addition, the parameters in the KPT update model and the placement of the phase boundary in the EOS phase space, and interactions with other constitutive models, are closely related and interfering with each other. One possible way forward is to simultaneously develop KPT parameters, EOS, and constitutive models for each material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Kinetic theory for classical and quantum many-body chaos

For perturbative scalar field theories, the late-time-limit of the out-of-time-ordered correlation function that measures (quantum) chaos is shown to be equal to a Boltzmann-type kinetic equation that measures the total gross (instead of net) particle exchange between phase-space cells, weighted by a function of energy. This derivation gives a concrete form to numerous attempts to derive chaotic many-body dynamics from ad hoc kinetic equations. A period of exponential growth in the total gross exchange determines the Lyapunov exponent of the chaotic system. Physically, the exponential growth is a front propagating into an unstable state in phase space. As in conventional Boltzmann transport, which follows from the dynamics of the net particle number density exchange, the kernel of this kinetic integral equation for chaos is also set by the 2-to-2 scattering rate. This provides a mathematically precise statement of the known fact that in dilute weakly coupled gases, transport and scrambling (or ergodicity) are controlled by the same physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

High-Performance Iridium–Molybdenum Oxide Electrocatalysts for Water Oxidation in Acid: Bayesian Optimization Discovery and Experimental Testing

Ir oxides are costly and scarce catalysts for oxygen evolution reaction (OER) in acid. There has been extensive interest in developing alternatives that are either Ir-free or require smaller amounts of Ir to drive the reactions at acceptable rates. One design strategy is to identify Ir-based mixed oxides that achieve similar performance while requiring smaller amounts of Ir. The obstacle to this strategy has been a very large phase space of the Ir-based mixed metal oxides, in terms of the metals combined with Ir and the different crystallographic structures of the mixed oxides, which prevents a thorough exploration of possible materials. In this work, we developed a workflow that uses machine-learning-aided Bayesian optimization in combination with density functional theory to make the exploration of this phase space plausible. This screening identified Mo as a promising dopant for forming acid-tolerant Ir-based oxides for the OER. We synthesized and characterized the Ir–Mo mixed oxides in the form of thin-film electrocatalysts with a known surface area. We show that these mixed oxides exhibited overpotentials ~30 mV lower than a pure Ir control while maintaining 24% lower Ir dissolution rates than the Ir control. Furthermore, these findings suggest that Mo is a promising dopant and highlight the promise of machine learning to guide the experimental exploration and optimization of catalytic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Soft Expansion of Double-Real-Virtual Corrections to Higgs Production at N$^3$LO

We present methods to compute higher orders in the threshold expansion for the one-loop production of a Higgs boson in association with two partons at hadron colliders. This process contributes to the N 3 LO Higgs production cross section beyond the soft-virtual approximation. We use reverse unitarity to expand the phase-space integrals in the small kinematic parameters and to reduce the coefficients of the expansion to a small set of master integrals. We describe two methods for the calculation of the master integrals. The first was introduced for the calculation of the soft triple-real radiation relevant to N 3 LO Higgs production. The second uses a particular factorization of the three body phase-space measure and the knowledge of the scaling properties of the integral itself. Our result is presented as a Laurent expansion in the dimensional regulator, although some of the master integrals are computed to all orders in this parameter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1978

Numerical integration of nearly-Hamiltonian systems

The reported investigation is concerned with the solution of systems of differential equations which are derived from a Hamiltonian function in the extended phase space. The problem selected involves a one-dimensional perturbed harmonic oscillator. The van der Pol equation considered has an exact asymptotic value for its amplitude. Comparisons are made between a numerical solution and a known analytical solution. In addition to the van der Pol problem, known solutions regarding the restricted problem of three bodies are used as examples for perturbed Keplerian motion. The extended phase space Hamiltonian discussed by Stiefel and Scheifele (1971) is considered. A description is presented of two canonical formulations of the perturbed harmonic oscillator.

Bond, V. R.↗
DOE OSTI2022

Phenomenological Model of Nonlinear Dynamics and Deterministic Chaotic Gas Migration in Bentonite: Experimental Evidence and Diagnostic Parameters

Understanding gas migration in compacted clay materials, e.g., bentonite and claystone, is important for the design and performance assessment of an engineered barrier system of a radioactive waste repository system, as well as many practical applications. Existing field and laboratory data on gas migration processes in low-permeability clay materials demonstrate the complexity of flow and transport processes, including various types of instabilities, caused by nonlinear dynamics of coupled processes of liquid–gas exchange, dilation, fracturing, fracture healing, etc., which cannot be described by classical models of fluid dynamics in porous media. We here show that the complexity of gas migration processes can be explained using a phenomenological concept of nonlinear dynamics and deterministic chaos theory. To do so, we analyzed gas pressure and gas influx (i.e., input) and outflux (i.e., output), recorded during the gas injection experiment in the compact Mx80-D bentonite sample, and calculated a set of the diagnostic parameters of nonlinear dynamics and chaos, such a global embedding dimension, a correlation dimension, an information dimension, and a spectrum of Lyapunov exponents, as well as plotted 2D and 3D pseudo-phase-space strange attractors, based on the univariate influx and outflux time series data. These results indicate the presence of phenomena of low-dimensional deterministic chaotic behavior of gas migration in bentonite. In particular, during the onset of gas influx in the bentonite core, before the breakthrough, the development of gas flow pathways is characterized by the process of chaotic gas diffusion. After the breakthrough, with inlet-to-outlet movement of gas, the prevailing process is chaotic advection. During the final phase of the experiment, with no influx to the sample, the relaxation pattern of gas outflux is resumed back to a process of chaotic diffusion. The types of data analysis and a proposed phenomenological model can be used to establish the basic principles of experimental data-gathering, modeling predictions, and a research design.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Random Crystal Field Effect on the Kinetic Spin-1 and Spin-3/2 Under a Time-Dependent Oscillating Field Phase Transitions

The effect of random crystal field on the stationary states of the kinetic spin-1 and spin-3/2 Blume-Capel model is investigated within the framework of the mean field approach. The Glauber-type stochastic dynamics is used to describe the time evolution of the system which is subjected to a time-dependent oscillating external magnetic field. The model exhibits first- and second-order transitions as well as dynamical tricritical, triple and an isolated critical end points. We found that the system displays reentrant phenomenon for both α = 0 and α > 0. Moreover, the system exhibits in the phase space a fixed points and limit cycles with circle, elliptic and parallelogram shapes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Light control of surface–bulk coupling by terahertz vibrational coherence in a topological insulator

The demand for disorder-tolerant quantum logic and spin electronics can be met by generating and controlling dissipationless spin currents protected by topology. Dirac fermions with helical spin-locking surface transport offer a way of achieving such a goal. Yet, surface-bulk coupling can lead to strong Dirac electron scattering with bulk carriers and phonons as well as impurities, assisted by such dissipative channel, which results in “topological breakdown”. Here, we demonstrate that coherent lattice vibrations periodically driven by a single-cycle terahertz (THz) pulse can significantly suppress such dissipative channel in topological insulators. This is achieved by reducing the phase space in the bulk available for Dirac fermion scattering into during coherent lattice oscillations in Bi 2 Se 3 . This light-induced suppression manifests as a remarkable transition exclusively in surface transport, absent for bulk, above the THz electric fields for driving coherent phonons, which prolongs the surface transport lifetime. These results, together with simulations, identify the critical role of spin–orbit coupling for the “phase space contraction” mechanism that suppresses the surface-bulk coupling. Imposing vibrational quantum coherence into topological states of matter may become a universal light control principle for reinforcing the symmetry-protected helical transport.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A study of $CP$ violation in the decays $B^±$ → [$K^+ K^-π^+π^-$]$_Dh^±$ ($h$ = $K, π$) and $B^±$ → [$π^+π^-π^+π^-$]$_Dh^±$

The first study of CP violation in the decay mode $B^±$ → [$K^+ K^-π^+π^-$]$_Dh^±$, with $h$ = $K, π$, is presented, exploiting a data sample of proton–proton collisions collected by the LHCb experiment that corresponds to an integrated luminosity of 9 fb -1 . The analysis is performed in bins of phase space, which are optimised for sensitivity to local CP asymmetries. CP-violating observables that are sensitive to the angle γ of the Unitarity Triangle are determined. The analysis requires external information on charm-decay parameters, which are currently taken from an amplitude analysis of LHCb data, but can be updated in the future when direct measurements become available. Measurements are also performed of phase-space integrated observables for $B^±$ → [$K^+ K^-π^+π^-$]$_Dh^±$ and $B^±$ → [$π^+π^-π^+π^-$]$_Dh^±$ decays.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Studies of the resonance structure in D 0 → K S 0 K ± π ∓ decays

Amplitude models are applied to studies of resonance structure in D 0 → K 0 S K – π + and D 0 → K 0 S K + π – decays using pp collision data corresponding to an integrated luminosity of 3.0 fb –1 collected by the LHCb experiment. Relative magnitude and phase information is determined, and coherence factors and related observables are computed for both the whole phase space and a restricted region of 100 MeV/c 2 around the K *(892) ± resonance. Two formulations for the K π S -wave are used, both of which give a good description of the data. The ratio of branching fractions B( D 0 → K 0 S K + π – )/B( D 0 → K 0 S K – π + ) is measured to be 0.655±0.004(stat)±0.006(syst) over the full phase space and 0.370 ± 0.003 (stat) ± 0.012 (syst) in the restricted region. A search for CP violation is performed using the amplitude models and no significant effect is found. Predictions from SU(3) flavor symmetry for K *(892) K amplitudes of different charges are compared with the amplitude model results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Off-shell Partition Functions in 3d Gravity

We explore three-dimensional gravity with negative cosmological constant via canonical quantization. We focus on chiral gravity which is related to a single copy of PSL(2,R) Chern-Simons theory and is simpler to treat in canonical quantization. Its phase space for an initial value surface Σ is given by the appropriate moduli space of Riemann surfaces. We use geometric quantization to compute partition functions of chiral gravity on three-manifolds of the form Σ×S 1 , where Σ can have asymptotic boundaries. Most of these topologies do not admit a classical solution and are thus not amenable to a direct semiclassical path integral computation. We use an index theorem that expresses the partition function as an integral of characteristic classes over phase space. In the presence of n asymptotic boundaries, we use techniques from equivariant cohomology to localize the integral to a finite-dimensional integral over $\overline{M}$ g,n , which we evaluate in low genus cases. Higher genus partition functions quickly become complicated since they depend in an oscillatory way on Newton's constant. There is a precise sense in which one can isolate the non-oscillatory part which we call the fake partition function. We establish that there is a topological recursion that computes the fake partition functions for arbitrary Riemann surfaces Σ. As a result, there is a scaling limit in which the model reduces to JT gravity and our methods give a novel way to compute JT partition functions via equivariant localization.

Classical and Quantum Gravity↗
DOE OSTI2017

COLLECTIVE EFFECTS AT INJECTION FOR THE APS-U MBA LATTICE

The Advanced Photon Source has proposed an upgrade to a multi-bend achromat (MBA) with a proposed timing mode calls for 48 bunches of 15 nC each. In this mode of operation we find that phase space mismatch from the booster can drive large wakefields that in turn may limit the current below that of the nominal collective instability threshold. We show that collective effects at injection lead to emittance growth that makes usual off-axis accumulation very challenging. On-axis injection ameliorates many of these issues, but we find that transverse feedback is still required. We explore the role of impedance, feedback, and phase-space mismatch on transverse instabilities at injection.

APS-U MBA LATTICE↗
DOE OSTI2017

Models of primary runaway electron distribution in the runaway vortex regime

Generation of runaway electrons (RE) beams can possibly induce the most deleterious effect of tokamak disruptions. A number of recent numerical calculations have confirmed the formation of a RE bump in their energy distribution by taking into account Synchrontron radiational damping force due to RE’s gyromotions. Here, we present a detailed examination on how the bump location changes at different pitch-angle and the characteristics of the RE pitch-angle distribution. Although REs moving along the magnetic field are preferably accelerated and then populate the phase-space of larger pitch-angle mainly through diffusions, an off-axis peak can still form due to the presence of the vortex structure which causes accumulation of REs at low pitch-angle. A simplified Fokker- Planck model and its semi-analytical solutions based on local expansions around the O point is used to illustrate the characteristics of RE distribution around the O point of the runaway vortex in phase-space. The calculated energy location of the O point together with the local energy and pitch-angle distributions agree with the full numerical solution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Third integer resonant extraction transit time simulation studies

In this work, we present the investigation of transit time of particles in the non-linear third-integer resonant extraction process. Transit time is defined as the number of turns a particle takes to get extracted once it is in the unstable region in the phase space, i.e., outside the triangular separatrix in case of third-integer resonance. The study of transit time is important because transit time directly contributes to the beam response time during resonant extraction and thus knowing it apriori would be practically useful in designing of the extraction system. In this work, we shall investigate the analytical derivation of the transit time of particles (to the first order Kobayashi Hamiltonian) in different parts of the phase space distribution and compare against the analytical results. We also compare the simulation result of the transit time of particles (with higher statistics) for the static as well as dynamic extraction conditions cases, particularly in the context of resonant extraction parameters for Mu2e experiment at Fermilab.

Narayanan, Aakaash [Fermilab]↗