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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

A new semiclassical decoupling scheme for electronic transitions in molecular collisions - Application to vibrational-to-electronic energy transfer

A new semiclassical decoupling scheme (the trajectory-based decoupling scheme) is introduced in a computational study of vibrational-to-electronic energy transfer for a simple model system that simulates collinear atom-diatom collisions. The probability of energy transfer (P) is calculated quasiclassically using the new scheme as well as quantum mechanically as a function of the atomic electronic-energy separation (lambda), with overall good agreement between the two sets of results. Classical mechanics with the new decoupling scheme is found to be capable of predicting resonance behavior whereas an earlier decoupling scheme (the coordinate-based decoupling scheme) failed. Interference effects are not exhibited in P vs lambda results.

Lee, H.-W.↗
DOE OSTI2019

Assessing the structure of classical molecular optimal control landscapes

Here we consider laser-driven optimal control landscape of a molecule from a classical mechanical perspective. The goal of optimal control in the present work is to steer the molecule from an initial state to a target state, denoted by two distinct points in phase space. Thus, a particular control objective is given as the difference between the final achieved phase space point and the target. The corresponding control landscape is defined as the latter control objective as a functional of the control field. While previous examination of the landscape critical points (i.e., a suboptimal point on the landscape where there is a zero gradient) has shown that the landscape topology is generally trap-free, the structure of the landscape away from these critical points is not well understood. We explore the landscape structure by examining an underlying metric defined as the ratio R of the gradient-based optimization path length of the control field evolution to the Euclidean distance between a given initial control field and the resultant optimal control field, where the latter field corresponds to a point at the top of the landscape. We analyze the path length-to-distance ratio R analytically for a linear forced harmonic oscillator and numerically for a nonlinear forced Morse oscillator. For the linear forced harmonic oscillator, we find that R ≤ $\sqrt{2}$ and reaches its minimum value of 1 (i.e., corresponding to “a straight shot” through control space) in the large target time limit, as well as at special finite target times. The ratio R is similarly small for Morse oscillator simulations when following a steepest-ascent path to the top of the landscape, implying that the landscape is quite smooth and devoid of gnarled features. This conclusion is exemplified for a path discovered with R≃ 1.0 where simply following the initial gradient direction takes the climb very close to the top of the landscape. These findings are consistent with a variety of previous like simulations examining R in quantum control scenarios.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Reverse scaling of a bonded-sphere DEM model: Formulation and application to lignocellulosic biomass microstructures

We explore scaling laws for adapting a bonded-sphere discrete element method (BS-DEM) model developed for woody structural mechanics at the millimeter scale to model the mechanics of realistic lignocellulosic biomass microstructures. Two scaling approaches, i.e., the reverse coarse graining (RCG) and equivalent bulk behavior (EBB), are proposed based on the classical mechanics principles and assessed in the single-particle compression and rectangular cuboid block tension tests. The EBB approach is recommended for BS-DEM models with general 3D geometries and is applied to simulate the microindentation test on a realistic microscale pinewood specimen. Simulations are performed to elucidate the impact of specimen thickness and loading position on the specimen’s force–deformation behavior. Furthermore, the range of Young’s modulus obtained from the calibrated BS-DEM simulations can match the experimental measurements. This is the first-of-its-kind study that has explored scale-bridging modeling approaches in biomass micromechanics and has proposed solutions based on BS-DEM models in the microscale.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Improved Precision Scaling for Simulating Coupled Quantum-Classical Dynamics

In this paper, we present a superpolynomial improvement in the precision scaling of quantum simulations for coupled quantum-classical systems. Such systems are found in, e.g., molecular-dynamics simulations within the Born-Oppenheimer approximation. By employing a framework based on the Koopman–von Neumann formulation of classical mechanics, we express the Liouville equation of motion as unitary dynamics and utilize phase kickback from a dynamical quantum simulation to calculate the quantum forces acting on classical particles. This approach allows us to simulate the dynamics of these classical particles without the overheads associated with measuring gradients and solving the equations of motion on a classical computer, resulting in a superpolynomial advantage at the price of increased space complexity. We demonstrate that these simulations can be performed in both microcanonical and canonical ensembles, enabling the estimation of thermodynamic properties from the prepared probability density. Published by the American Physical Society 2024

Simon, Sophia (ORCID:0000000332612338)↗
NASA NTRS1989

Semiclassical approach to atomic and molecular interactions

A general approach, combining quantum and classical mechanics, is used to determine the electron position and velocity distributions in atoms and atomic ions (positive and negative). The Hartree-Fock electronic wave functions and the classical central field approximation are used for evaluation of the dynamic properties of the localized electrons. The distributions, which are of fundamental importance in applications of the binary encounter approximation to description of atomic and ionic collissions, are obtained in the form of simple analytical expressions. The quantum-classical distributions of this work are compared with several other distributions in Ne, Ar, and Al atoms in the ground state.

Kunc, Joseph A.↗
NASA NTRS1994

Time-dependent variational approach in terms of squeezed coherent states: Implication to semi-classical approximation

A general framework for time-dependent variational approach in terms of squeezed coherent states is constructed with the aim of describing quantal systems by means of classical mechanics including higher order quantal effects with the aid of canonicity conditions developed in the time-dependent Hartree-Fock theory. The Maslov phase occurring in a semi-classical quantization rule is investigated in this framework. In the limit of a semi-classical approximation in this approach, it is definitely shown that the Maslov phase has a geometric nature analogous to the Berry phase. It is also indicated that this squeezed coherent state approach is a possible way to go beyond the usual WKB approximation.

Tsue, Yasuhiko↗
NASA NTRS2020

Cross-field Streaming Instabilities in the Lower Hybrid Frequency Near the Front Pole Regions of a Magnetically Shielded Hall Thruster

The mechanism that led to the erosion of the inner front pole cover in wear tests of the Hall-effect Rocket with Magnetic Shielding (HERMeS) at 300 V and 12.5 kW has been elusive. Several classical mechanisms have been considered yet none has explained conclusively the source of the discrepancy between wear measurements and simulations. In this article we consider a new mechanism. The electrostatic dispersion relation for an unbounded, homogeneous plasma in a fixed magnetic field is solved numerically in the near-plume region of this thruster. The plasma conditions have been obtained from Hall2De (r-z) multifluid-PIC simulations. We find that the modified two-stream instability can be excited in most regions of the domain, with the fastest growth approaching the fluid-limit value of ωLH/2 near the magnetic poles where ωpe/ωce~1. In this region the relative drift between magnetized electrons and beam ions perpendicular to the magnetic field can exceed 3uTi, while that between counter-streaming beam and cathode ions can exceed 4uTi. The latter suggests that the ion-ion cross-field lower hybrid instability may also be active here. Unlike the classical ion-acoustic instability, lower hybrid instabilities can heat ions to temperatures that are comparable to the electron temperature. Such anomalous heating would enhance the average energy of these ions and, in turn, the erosion of the nearby surfaces they sputter. An idealized model that scales the anomalous ion heating with ωLH has been incorporated in Hall2De and the simulations now yield significantly improved agreement with the measured wear rates and IVDFs, as reported in our companion paper.

Ortega, Alejandro Lopez↗
NASA NTRSDate not supplied

Accelerating the Deployment of Space-Based Quantum Sensors

Quantum sensors rely on quantum mechanical properties, such as wave-particle duality, atomic energy levels, or entanglement, to measure physical, optical, or electromagnetic information from a target. Examples include Rydberg sensors, nitrogen-vacancy magnetometers, HOM (Hong-Ou-Mandel) interferometers, and SQUIDs (Superconducting Quantum Interference Devices). In general, as quantum sensors rely on interrogation at the atomic and photonic level rather than on classical mechanical measurements, these technologies promise advantages over their traditional counterparts in sensitivity, accuracy, and SWaP (Size, Weight, and Power). Conceptually, the use of quantum sensors unlocks the new phenomenology of sensor entanglement. While an ultra-low TRL (Technology Readiness Level) prospect for most sensor types, multi-sensor entanglement is a high risk, high reward strategy with a potential for exquisite sensitivity and SWaP improvements entirely inaccessible to classical sensors.

Grace Caroline Wusk↗
DOE OSTI2014

A Nonlocal Peridynamic Plasticity Model for the Dynamic Flow and Fracture of Concrete.

A nonlocal, ordinary peridynamic constitutive model is formulated to numerically simulate the pressure-dependent flow and fracture of heterogeneous, quasi-brittle ma- terials, such as concrete. Classical mechanics and traditional computational modeling methods do not accurately model the distributed fracture observed within this family of materials. The peridynamic horizon, or range of influence, provides a characteristic length to the continuum and limits localization of fracture. Scaling laws are derived to relate the parameters of peridynamic constitutive model to the parameters of the classical Drucker-Prager plasticity model. Thermodynamic analysis of associated and non-associated plastic flow is performed. An implicit integration algorithm is formu- lated to calculate the accumulated plastic bond extension and force state. The gov- erning equations are linearized and the simulation of the quasi-static compression of a cylinder is compared to the classical theory. A dissipation-based peridynamic bond failure criteria is implemented to model fracture and the splitting of a concrete cylinder is numerically simulated. Finally, calculation of the impact and spallation of a con- crete structure is performed to assess the suitability of the material and failure models for simulating concrete during dynamic loadings. The peridynamic model is found to accurately simulate the inelastic deformation and fracture behavior of concrete during compression, splitting, and dynamically induced spall. The work expands the types of materials that can be modeled using peridynamics. A multi-scale methodology for simulating concrete to be used in conjunction with the plasticity model is presented. The work was funded by LDRD 158806.

Vogler, Tracy↗
DOE OSTI2016

Multiple scattering mechanisms causing interference effects in the differential cross sections of H + D{sub 2} → HD(v′ = 4, j′) + D at 3.26 eV collision energy

Differential cross sections (DCSs) for the H + D{sub 2} → HD(v′ = 4, j′) + D reaction at 3.26 eV collision energy have been measured using the photoloc technique, and the results have been compared with those from quantum and quasiclassical scattering calculations. The quantum mechanical DCSs are in good overall agreement with the experimental measurements. In common with previous results at 1.97 eV, clear interference patterns which appear as fingerlike structures have been found at 3.26 eV but in this case for vibrational states as high as v′ = 4. The oscillatory structure is prominent for low rotational states and progressively disappears as j′ increases. A detailed analysis, similar to that carried out at 1.97 eV, shows that the origin of these structures could be traced to interferences between well defined classical mechanisms. In addition, at this energy, we do not observe the anomalous positive j′–θ trend found for the v′ = 4 manifold at lower collision energies, thus reinforcing our explanation that the anomalous distribution for HD(v′ = 4, j′) at 1.97 eV only takes place for those states associated with low product recoil energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

An application of Floquet theory to prediction of mechanical instability

The problem of helicopter mechanical instability is considered for the case where one blade damper is inoperative, and it is shown that if the hub is considered to be nonisotropic, the equations of motion have periodic coefficients which cannot be eliminated. The Floquet transition matrix method is shown to be an effective way of dealing with the nonisotropic hub and nonisotropic rotor situation. Time history calculations are examined and shown to be inferior to the Floquet technique for determining system stability. It is shown that instabilities which occur when one blade damper is inoperative may consist of nearly pure blade motion or they may be similar to the classical mechanical instability.

Hammond, C. E.↗
DOE OSTI2018

Mineralogical, nanostructural, and Ca isotopic evidence for non-classical calcium phosphate mineralization at circum-neutral pH

Growth pathways of calcium (Ca) phosphate minerals are still under debate, but non-classical growth pathways, which encompass any mode of growth involving attachment of primary particles instead of monomer ions, are currently thought to dominate over classical mechanisms under a wide range of growth conditions. Cation desolvation during ion-by-ion growth is associated with the preferential uptake of isotopically light Ca in Ca-bearing phases, so the Ca isotope composition of Ca-bearing minerals can help to elucidate the dominant growth mechanism. Here, we combine stable Ca isotope analysis with mineralogical characterization and nanoscale imaging of growth features to determine for the first time the rate-dependent Ca isotope fractionation during seeded growth of hydroxyapatite (HAP) involving an octacalcium phosphate (OCP) precursor. Our data reveal that growth rates are strongly attenuated by pH, and that Ca isotope fractionation between the solid and growth solution is independent of growth rate between 1.9 × 10 -9 and 2.8 × 10 -8 mol Ca m -2 s -1 . Moreover, nanoscale images of surface topography reveal direct deposition of primary particles on the HAP seed surface following sustained growth, providing visual evidence of a non-classical growth pathway. Together, these findings support the hypothesis that hydroxyapatite growth is dominantly non-classical. The process of cluster nucleation from the bulk solution and attachment of these clusters to the seeded HAP apparently does not involve a significant kinetic isotope effect, which implies that abiogenically formed Ca-phosphates likely preserve the Ca isotope composition of the fluid from which the crystals originated.

36 MATERIALS SCIENCE↗
DOE OSTI2014

QM/MM Simulation (B3LYP) of the RNase A Cleavage-Transesterification Reaction Supports a Triester AN+DN Associative Mechanism with an O2´ H Internal Proton Transfer

The mechanism of the backbone cleavage transesterification step of the RNase A enzyme remains controversial even after 60 years of study. We report QM/MM free energy calculations for two optimized reaction paths based on an analysis of all structural data and identified by a search for reaction coordinates using a reliable quantum chemistry method (B3LYP), equilibrated structural optimizations, and free energy estimations. Both paths are initiated by nucleophilic attack of the ribose O2? oxygen on the neighboring diester phosphate bond and both reach the same product state (PS) (a O3??O2? cyclic phosphate and a O5? hydroxyl terminated fragment). Path 1, resembles the widely accepted dianionic transition state (TS) general acid (His 119)/base (His 12) classical mechanism. However, this path has a barrier (25 kcal/mol) higher than that of the rate limiting hydrolysis step and a very loose TS. In Path 2, the proton initially coordinating the O2? migrates to the non-bridging O1P in the initial reaction path rather than directly to the general base resulting in a triester (substrate as base) AN+DN mechanism with a monoanionic weakly stable intermediate. The structures in the transition region are associative with low barriers (TS1 10, TS2 7.5 kcal/mol). The Path 2 mechanism is consistent with the many results from enzyme and buffer catalyzed and uncatalyzed analog reactions and leads to a PS consistent with the reactive state for the following hydrolysis step. The differences between the consistently estimated barriers in Path 1 and 2 lead to a 1011 difference in rate strongly supporting the less accepted triester mechanism.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2025

From Nonclassical to Classical: Crystallization Seeds Reshape Nucleation Mechanisms

Crystalline seeds are widely employed in crystallization to accelerate nucleation and control product polymorphs; yet, their impact on nucleation mechanisms remains poorly understood. While homogeneous nucleation of crystals from solution often proceeds through nonclassical pathways involving amorphous intermediates, it is unclear how seeds that promote heterogeneous nucleation reshape these mechanisms and govern polymorph selection. Here, in this study, we provide the first direct evidence that crystalline seeds can bypass the need for amorphous intermediates as nucleation sites, converting nonclassical nucleation mechanisms into classical, monomer-by-monomer crystallization pathways. Using molecular dynamics simulations of zeolite synthesis, we uncover a complex reaction network of competing nucleation processes mediated by intermediate interfacial polymorphs. The interplay between thermodynamic stability and kinetic favorability of these interfacial polymorphs dictates nucleation outcomes, creating a dynamic balance between the interfacial polymorph stability and crystallization rates. Furthermore, we show that the synthesis environment-whether monomers or aggregates serve as reactants-profoundly impacts these pathways. At moderate supersaturation, seeds eliminate amorphous intermediates and promote classical nucleation, whereas high supersaturation or aggregate-based reactants favor nonclassical pathways, even in the presence of seeds. These findings establish a general framework for understanding how seeds govern crystallization mechanisms, with broad implications for controlling nucleation kinetics, polymorph selection, and material properties. While focused on zeolites, this work reveals insights that may be applicable to biominerals, pharmaceuticals, functional materials, and catalysts, providing a basis for engineering crystallization pathways in diverse applications.

Chu-Jon, Carlos [Univ. of Utah, Salt Lake City, UT↗
DOE OSTI2024

The transformation of lepidocrocite (γ-FeOOH) with Fe($\tiny{II}$) (aq) in slightly acidic media: intermediate pathways and biomimetic behavior

Lepidocrocite (LP) is commonly found in natural or anthropogenic environments and oxidized alloy steel waste storage containers. Despite its importance, the end products formed and its mineral transformation pathways, including intermediate steps and underlying mechanisms under Fe(II) (aq) catalysis still need to be clarified due to decades of dispersed research. Here, in this work, we investigated LP's catalytic transformation with 10 mM and 0.2 mM Fe(II) (aq) at their natural solution pH's via bulk (X-ray Diffraction/XRD, Raman and Attenuated Total Reflectance Fourier Transform Infrared/ATR-FTIR) and micro/nano-scale (semi in situ Transmission Electron Microscopy/TEM) analysis. In general, we observed that goethite (GT) and LP were the main end products. However, a series of two major distinct intermediate events that were initiated by a dissolution type of reaction along with an “induction period” (lack of dissolution) on LP occurred. Fascinatingly, two of the intermediate steps along its mineral transformation presented novel types of non-classical mechanisms of crystallization via some type of guided oriented particle attachment. Furthermore, one of these intermediate steps is biomimetic in appearance, similar to what is observed during bacterial particle attachment. However, it uses inorganic nano-wire antennas that have a sensory-like function as observed with bacterial fimbriae and/or flagellum through an electron transparent film (similar to a bio-film matrix). Finally, this work leads us to comprehend the evolution of some well documented crystal morphologies for GT commonly observed in natural and anthropogenic settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Large Amplitude Oscillatory Shear of Block Copolymer Spheres on a Body-Centered Cubic Lattice: Are Micelles Like Metals?

Small-angle X-ray diffraction experiments have uncovered a remarkable mechanism of grain alignment during plastic deformation of ordered sphere-forming diblock copolymer micelles when subjected to large amplitude dynamic shearing. A nearly monodisperse poly(styrene-b-ethylene-alt-propylene) (SEP) diblock copolymer with block molecular weights of 42,000 and 60,000 was mixed with squalane (C{sub 30}H{sub 62}), an EP selective solvent, at a concentration of 10 wt %. After high temperature annealing, the sample formed an ordered polydomain morphology containing glassy S cores at room temperature. SAXS powder patterns confirm body-centered cubic (BCC) symmetry and reveal the development of a complex array of two-dimensionally resolved Bragg reflections following the application, and cessation, of oscillatory shearing. These diffraction results are interpreted on the basis of the classic mechanism of crystalline slip, which accounts for plastic deformation of ductile materials such as metals. Four distinct slip systems are shown to be active in this work, suggesting a robust basis for deforming and mixing of soft ordered solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SMALL-SCALE MAGNETIC ISLANDS IN THE SOLAR WIND AND THEIR ROLE IN PARTICLE ACCELERATION. II. PARTICLE ENERGIZATION INSIDE MAGNETICALLY CONFINED CAVITIES

We explore the role of heliospheric magnetic field configurations and conditions that favor the generation and confinement of small-scale magnetic islands associated with atypical energetic particle events (AEPEs) in the solar wind. Some AEPEs do not align with standard particle acceleration mechanisms, such as flare-related or simple diffusive shock acceleration processes related to interplanetary coronal mass ejections (ICMEs) and corotating interaction regions (CIRs). As we have shown recently, energetic particle flux enhancements may well originate locally and can be explained by particle acceleration in regions filled with small-scale magnetic islands with a typical width of ∼0.01 au or less, which is often observed near the heliospheric current sheet (HCS). The particle energization is a consequence of magnetic reconnection-related processes in islands experiencing either merging or contraction, observed, for example, in HCS ripples. Here we provide more observations that support the idea and the theory of particle energization produced by small-scale-flux-rope dynamics (Zank et al. and Le Roux et al.). If the particles are pre-accelerated to keV energies via classical mechanisms, they may be additionally accelerated up to 1–1.5 MeV inside magnetically confined cavities of various origins. The magnetic cavities, formed by current sheets, may occur at the interface of different streams such as CIRs and ICMEs or ICMEs and coronal hole flows. They may also form during the HCS interaction with interplanetary shocks (ISs) or CIRs/ICMEs. Particle acceleration inside magnetic cavities may explain puzzling AEPEs occurring far beyond ISs, within ICMEs, before approaching CIRs as well as between CIRs.

79 ASTRONOMY AND ASTROPHYSICS↗