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At least 55 records · Page 3

On the universality of S n -equivariant k -body gates

The importance of symmetries has recently been recognized in quantum machine learning from the simple motto: if a task exhibits a symmetry (given by a group $\mathfrak{G}$), the learning model should respect said symmetry. This can be instantiated via $\mathfrak{G}$-equivariant quantum neural networks (QNNs), i.e. parametrized quantum circuits whose gates are generated by operators commuting with a given representation of $\mathfrak{G}$. In practice, however, there might be additional restrictions to the types of gates one can use, such as being able to act on at most k qubits. In this work we study how the interplay between symmetry and k-bodyness in the QNN generators affect its expressiveness for the special case of $\mathfrak{G}=S_n$, the symmetric group. Our results show that if the QNN is generated by one- and two-body Sn-equivariant gates, the QNN is semi-universal but not universal. That is, the QNN can generate any arbitrary special unitary matrix in the invariant subspaces, but has no control over the relative phases between them. Then, we show that in order to reach universality one needs to include n-body generators (if n is even) or ($n-1$)-body generators (if n is odd). As such, our results brings us a step closer to better understanding the capabilities and limitations of equivariant QNNs.

97 MATHEMATICS AND COMPUTING↗

Matter power spectra in modified gravity: a comparative study of approximations and N -body simulations

ABSTRACT Testing gravity and the concordance model of cosmology, $\Lambda$CDM, at large scales is a key goal of this decade’s largest galaxy surveys. Here we present a comparative study of dark matter power spectrum predictions from different numerical codes in the context of three popular theories of gravity that induce scale-independent modifications to the linear growth of structure: nDGP, Cubic Galileon, and K-mouflage. In particular, we compare the predictions from N-body simulations solving the full scalar field equation, two N-body codes with approximate time integration schemes, a parametrized modified N-body implementation, and the analytic halo model reaction approach. We find the modification to the $\Lambda$CDM spectrum is in 2 per cent agreement at $z\le 1$ and $k\le 1~h\,{\rm Mpc}^{-1}$ over all gravitational models and codes, in accordance with many previous studies, indicating these modelling approaches are robust enough to be used in forthcoming survey analyses under appropriate scale cuts. We further make public the new code implementations presented, specifically the halo model reaction K-mouflage implementation and the relativistic Cubic Galileon implementation.

Bose, B. (ORCID:0000000319658614)↗

Bipartite mutual information in classical many-body dynamics

Information theoretic measures have helped to sharpen our understanding of many-body quantum states. As perhaps the most well-known example, the entanglement entropy (or more generally, the bipartite mutual information) has become a powerful tool for characterizing the dynamical growth of quantum correlations. By contrast, although computable, the bipartite mutual information (MI) is almost never explored in classical many particle systems; this owes in part to the fact that computing the MI requires keeping track of the evolution of the full probability distribution, a feat which is rarely done (or thought to be needed) in classical many-body simulations. Here, we utilize the MI to analyze the spreading of information in 1D elementary cellular automata (CA). Broadly speaking, we find that the behavior of the MI in these dynamical systems exhibits a few different types of scaling that roughly correspond to known CA universality classes. Of particular note is that we observe a set of automata for which the MI converges parametrically slowly to its thermodynamic value. We develop a microscopic understanding of this behavior by analyzing a two-species model of annihilating particles moving in opposite directions. Furthermore, our work suggests the possibility that information theoretic tools such as the MI might enable a more fine-grained characterization of classical many-body states and dynamics.

Cellular automata↗

Neutrino many-body flavor evolution: The full Hamiltonian

We study neutrino flavor evolution in the quantum many-body approach using the full neutrino-neutrino Hamiltonian, including the usually neglected terms that mediate nonforward scattering processes. Working in the occupation number representation with plane waves as single-particle states, we explore the time evolution of simple initial states with up to N = 10 neutrinos. We discuss the time evolution of the Loschmidt echo, one body flavor and kinetic observables, and the one-body entanglement entropy. For the small systems considered, we observe “thermalization” of both flavor and momentum degrees of freedom on comparable time scales, with results converging towards expectation values computed within a microcanonical ensemble. We also observe that the inclusion of nonforward processes generates a faster flavor evolution compared to the one induced by the truncated (forward) Hamiltonian. Published by the American Physical Society 2024

Cirigliano, Vincenzo (ORCID:000000029056754X)↗

Partial-wave projection of relativistic three-body amplitudes

We derive the integral equations for partial-wave projected three-body scattering amplitudes, starting from the integral equations for three-body amplitudes developed for lattice QCD analyses. The results, which hold for generic three-body systems of spinless particles, build upon the recently derived partial-wave projected one-particle exchange, a primary component of the relativistic framework proven to satisfy 𝑆 matrix unitarity. We derive simplified expressions for factorizable short-distance interactions, 𝒦 3 , in two equivalent formalisms—one symmetric under particle interchange and one asymmetric. For the asymmetric case, we offer parametrizations useful for amplitude analysis. Finally, we examine toy models for 3⁢𝜋 systems at unphysically heavy pion masses with total isospins 0, 1, and 2.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Impact of Two-Body Currents on Magnetic Dipole Moments of Nuclei

We investigate the effects of two-body currents on magnetic dipole moments of medium-mass and heavy nuclei using the valence-space in-medium similarity renormalization group with chiral effective field theory interactions and currents. Focusing on near doubly magic nuclei from oxygen to bismuth, we have found that the leading two-body currents globally improve the agreement with experimental magnetic moments. Moreover, our results show the importance of multishell effects for Ca 41 , which suggest that the Z = N = 20 gap in Ca 40 is not as robust as in Ca 48 . The increasing contribution of two-body currents in heavier systems is explained by the operator structure of the center-of-mass dependent Sachs term. Published by the American Physical Society 2024

Physics↗

Performance of wave function and Green's function methods for non-equilibrium many-body dynamics

Theoretical descriptions of the non-equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on the truncation of the expansion of the many-body wave function, (ii) compressed representations of the many-body wave function, or (iii) evolution of an effective (downfolded) representation through Green's functions. In this work, we select representative cases of each of the methods and address how these complementary approaches capture the dynamics driven by intense field perturbations to non-equilibrium states. Under strong driving, the systems are characterized by strong entanglement of the single-particle density matrix and natural populations approaching those of a strongly interacting equilibrium system. We generate a representative set of results that are numerically exact and form a basis for a critical comparison of the distinct families of methods. We demonstrate that the compressed formulation based on similarity-transformed Hamiltonians (coupled-cluster approach) is practically exact in weak fields and, hence, weakly or moderately correlated systems. Coupled cluster, however, struggles for strong driving fields, under which the system exhibits strongly correlated behavior, as measured by the von Neumann entropy of the single-particle density matrix. The dynamics predicted by Green's functions in the (widely popular) G W approximation are less accurate, but improve significantly upon the mean-field results in the strongly driven regime. Published by the American Physical Society 2025

Reeves, Cian C. (ORCID:0009000642581845)↗

Dynamic, symmetry-preserving, and hardware-adaptable circuits for quantum computing many-body states and correlators of the Anderson impurity model

We present a hardware-reconfigurable ansatz on N q -qubits for the variational preparation of many-body states of the Anderson impurity model (AIM) with N imp + N bath = N q /2 sites, which conserves total charge and spin z component within each variational search subspace. The many-body ground state of the AIM is determined as the minimum over all minima of O(N$^2_ q$) distinct charge-spin sectors. Hamiltonian expectation values are shown to require ω(N q ) < N meas. $\leqslant$ O(N imp N bath ) symmetry-preserving, parallelizable measurement circuits, each amenable to postselection. To obtain the one-particle impurity Green’s function we show how initial Krylov vectors can be computed via midcircuit measurement and how Lanczos iterations can be computed using the symmetry-preserving ansatz. For a single-impurity Anderson model with a number of bath sites increasing from one to seven, we show using numerical emulation that the ease of variational ground-state preparation is suggestive of linear scaling in circuit depth and subquartic scaling in optimizer complexity. We therefore expect that, combined with time-dependent methods for Green’s function computation, our ansatz provides a useful tool to account for electronic correlations on early fault-tolerant processors. Finally, with a view towards computing real materials properties of interest like magnetic susceptibilities and electron-hole propagators, we provide a straightforward method to compute many-body, time-dependent correlation functions using a combination of time evolution, midcircuit measurement-conditioned operations, and the Hadamard test.

36 MATERIALS SCIENCE↗

Effects of Perfluorinated Alkyl Substances (PFAS) on Amphibian Body and Liver Conditions: Is Lipid Metabolism Being Perturbed throughout Metamorphosis?

Per- and polyfluoroalkyl substances (PFAS) may interact with peroxisome proliferator activated receptors (PPARs) and alter lipid homeostasis. Using Xenopus laevis, we investigated the effect of PFAS on (a) lipid homeostasis and whether this correlated to changes in body and hepatic condition; (b) the expression of hepatic genes regulated by PPAR; and (c) the hepatic lipidome. We chronically exposed tadpoles to 0.5 µg/L of either PFOS, PFHxS, PFOA, PFHxA, a binary mixture of PFOS and PFHxS (0.5 µg/L of each), or a control, from NF stage 52 through metamorphic climax. Growth, development, and survival were not affected, but we detected a sex-specific decrease in body condition at NF 66 (6.8%) and in hepatic condition (16.6%) across metamorphic climax for male tadpoles exposed to PFOS. We observed weak evidence for the transient downregulation of apolipoprotein-V (apoa5) at NF 62 in tadpoles exposed to PFHxA. Acyl-CoA oxidase 1 (acox1) was downregulated only in males exposed to PFHxS (Ln(Fold Change) = −0.54). We detected PFAS-specific downregulation of structural glycerophospholipids, while semi-quantitative profiling detected the upregulation in numerous glycerophospholipids, sphingomyelins, and diglycerides. Overall, our findings indicate that PFAS can induce sex-specific effects that change across larval development and metamorphosis. We demonstrate that PFAS alter lipid metabolism at environmentally relevant concentrations through divergent mechanisms that may not be related to PPARs, with an absence of effects on body condition, demonstrating the need for more molecular studies to elucidate mechanisms of PFAS-induced lipid dysregulation in amphibians and in other taxa.

Bushong, Anna (ORCID:0000000249630578)↗

Infinitely rugged intra-cage potential energy landscape in metallic glasses caused by many-body interaction

The absence of translational symmetry in glassy materials poses a significant challenge in establishing effective structure-property relationships in real space. Consequently, the potential energy landscape (PEL) in phase space is widely utilized to comprehend the complex phenomena in glasses. The classical PEL features a two-scale profile comprising mega-basins and sub-basins, corresponding to α-relaxations (e.g. glass transition) and β-relaxations (e.g. local cage-breaking atomic rearrangements), respectively. Recent studies, however, reveal that sub-basins are not smooth and contain finer structures, the origins of which remain elusive. Here we probe the smoothness of sub-basin bottoms in glasses' PEL by introducing small intra-cage cyclic loading and then measuring the net changes in atomic-level stresses. Compared to glasses with pair interaction, glasses with many-body interaction exhibit orders-of-magnitude larger and loading-dependent stress changes even before the first cage-breaking event takes place, which reflect much more feature-rich sub-basins. We further demonstrate this stark contrast stems from the spatial distribution of individual atom's constraining force field. Specifically, at vanishing perturbations, many-body interactions disrupt the positive-definite synchrony in energy variations of the perturbed atom and the whole system, causing inherently less confined atomic responses and infinitely rugged sub-basins. The implications of these findings for the selective addition or removal of fine structures in the PEL and the subsequent tuning of glassy materials' responses to external stimuli are also explored.

36 MATERIALS SCIENCE↗

Control simulations of many-body quantum systems by a synergism of discrete real-time learning and optimal control theory

We present a self-consistent algorithm for optimal control simulations of many-body quantum systems. The algorithm features a two-step synergism that combines discrete real-time machine learning (DRTL) with Quantum Optimal Control Theory (QOCT) using the time-dependent Schrödinger equation. Specifically, in step (1), DRTL is employed to identify a compact working space (i.e., the important portion of the Hilbert space) for the time evolution of the many-body quantum system in the presence of a control field (i.e., the initial or previously updated field), and in step (2), QOCT utilizes the DRTL-determined working space to find a newly updated control field for a chosen objective. Steps 1 and 2 are iterated until a self-consistent control objective value is reached such that the resulting optimal control field yields the same targeted objective value when the corresponding working space is systematically enlarged. Furthermore, to demonstrate this two-step self-consistent DRTL-QOCT synergistic algorithm, we perform optimal control simulations of strongly interacting 1D as well as 2D Heisenberg spin systems. In both scenarios, only a single spin (at the left end site for 1D and the upper left corner site for 2D) is driven by the time-dependent control fields to create an excitation at the opposite site as the target. It is found that, starting from all spin-down zero excitation states, the synergistic method is able to identify working spaces and convergence of the desired controlled dynamics with just a few iterations of the overall algorithm. In the cases studied, the dimensionality of the working space scales only quasi-linearly with the number of spins.

Artificial neural networks↗

Role of bath-induced many-body interactions in the dissipative phases of the Su-Schrieffer-Heeger model

The Su-Schrieffer-Heeger chain is a prototype example of a symmetry-protected topological insulator. Coupling it nonperturbatively to local thermal environments, either through the intercell or the intracell fermion tunneling elements, modifies the topological window. To understand this effect, we employ the recently developed reaction-coordinate polaron transform (RCPT) method, which allows treating system-bath interactions at arbitrary strengths. The effective system Hamiltonian, which is obtained via the RCPT, exposes the impact of the baths on the SSH chain through renormalization of tunneling elements and the generation of many-body interaction terms. By performing exact diagonalization and computing the ensemble geometric phase, a topological invariant, which is applicable even to systems at finite temperature, we distinguish the trivial band insulator (BI) from the topological insulator (TI) phases. Furthermore, through the RCPT mapping, we are able to pinpoint the main mechanism behind the extension of the parameter space for the TI or the BI phases (depending on the coupling scheme, intracell or intercell), which is the bath-induced, dimerized, many-body interaction. In conclusion, we also study the effect of on-site staggered potentials on the SSH phase diagram and discuss extensions of our method to higher dimensions.

1-dimensional systems↗

Third-body stabilization of supercritical CO 2 in CO oxidation: development and application of a ReaxFF force field for the CO/O/CO 2 system

Supercritical CO 2 (scCO 2 ) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO 2 matrix influences the fundamental reaction of carbon monoxide (CO) is still insufficiently explored. Experimental studies and molecular dynamics (MD) simulations frequently fail to detect the highly reactive, transient intermediates, such as atomic oxygen (O), that drive these reactions. Here, to address this issue, we have developed a novel ReaxFF reactive force field for the CO 2 /CO/O system. The force field parameters were calibrated using density functional theory and second-order Møller-Plesset calculations to model CO 2 crystal properties, intermolecular interactions, bond dissociation curves, and reaction energy barriers. The force field reproduces the cohesive energy of the CO 2 crystal, the pressure characteristics of bulk scCO 2 , the equation-of-state behavior over a wide pressure–density range, the pressure dependence of the C–O bond length under compression, and the structural properties of liquid and scCO 2 , as documented by experiments, ab-initio MD, and prominent non-reactive models. The force field was subsequently applied to study the CO + O → CO 2 reaction. In a dilute environment, the reaction is inefficient as the newly formed CO 2 rapidly dissociates due to excess kinetic and potential energy acquired from the exothermic reaction. Conversely, in a dense scCO 2 environment, the surrounding matrix acts as an efficient third body, stabilizing the emerging CO2 product via molecular collisions. Statistical analysis confirms an average excess energy dissipation of 133.9 ± 3.6 kcal/mol over 112.4 ± 17.9 ps. Kinetic energy decomposition reveals that ∼ 92% of the excess kinetic energy is stored in internal (rotational and vibrational) degrees of freedom. This ReaxFF force field establishes a mechanistic foundation for third-body stabilization in dense reactive environments.

Chowdhury, Emdadul Haque [Pennsylvania State Univ.↗

Validation of SPH code Spheral to model interacting solid bodies in a supersonic flow

Contemporary discussions of planetary defense involve analyzing the risks posed by smaller sized, 20 to 200 m diameter, asteroids which are capable of breaking up in the atmosphere and generating a blast wave. Consequence assessments for this size class of asteroids are performed through fast-running analytic or semi-analytic models which are informed by high-fidelity hydrocode simulations of asteroid entry and breakup. However, insufficient historical data necessitates validating the independent physical processes which dominate airburst events. Here, the Fluid Solid Interface Smoothed Particle Hydrodynamics solver was previously used by Pearl et al. in 2023 to model the Chelyabinsk airburst and is used here to perform a series of validation simulations. The first effort involves modeling a cylinder in a hypersonic flow and comparing the bow shock geometry to that predicted by analytic theory. The second effort involves modeling the separation of two spherical bodies in supersonic flow and validating against experimental footage. Combined, these exercises demonstrate the ability of the code to model the flight-path of interacting solid bodies in a hypersonic flow.

Airburst↗

Metastable formation and disordering kinetics of body-centered orthorhombic CrNi 2 laths in a Cr-Ni binary alloy

Chromium (Cr) alloys combine low density with high-temperature strength but suffer from brittleness and rapid softening. Body-centered orthorhombic (BCO) CrNi 2 laths have been shown to improve Cr-alloy high-temperature strength retention, yet their thermal stability and transformation behavior remain unclear. CrNi 2 conventionally forms through long-range ordering from a face-centered cubic (FCC) phase. Using multiscale microscopy and neutron diffraction, we show that CrNi 2 instead nucleates from a body-centered cubic (BCC) matrix, in a binary Cr 85 Ni 15 alloy. Despite aging above the equilibrium ordering temperature, CrNi 2 persists for ∼220 h at 760 °C before fully disordering, indicating sluggish transformation kinetics. The formation and decomposition follow differing transformation pathways (BCC → CrNi 2 → FCC), revealing kinetic asymmetry not captured by equilibrium Cr-Ni phase diagrams. In conclusion, these findings redefine the transformation behavior of CrNi 2 , establish its metastable kinetic window, and suggest alloying strategies to stabilize CrNi 2 for precipitation strengthening of high-temperature Cr-alloys.

CrNi2 transformation kinetics↗

Circular economy pathways for decarbonizing aluminum and steel automotive body sheet components in the United States

Decarbonizing vehicle production is essential to reducing automotive sector emissions. This study quantifies greenhouse gas (GHG) emissions from aluminum and steel auto-body sheet components produced in the US. It evaluates the effectiveness of circular economy (CE) strategies (greater closed-loop recycling of pre-consumer scrap, post-consumer scrap, and increased manufacturing yields) to reduce supply chain emissions across different process technology and electricity grid decarbonization pathways. We combine dynamic material flow analysis (2025–2050) with cradle-to-gate life-cycle modeling to assess production emissions and the potential reductions associated with the CE strategies under frozen, moderate, and aggressive technology and grid decarbonization scenarios. Current emissions intensities are estimated at approximately 12.3 kg.CO₂eq/kg of aluminum and 4.3 kg.CO₂eq/kg of steel sheet embedded in the vehicle. Under the frozen decarbonization scenario and current levels of circularity, annual emissions attributable to US aluminum and steel auto-body sheet supply chains could rise by 54 % and 18 % respectively by 2050. Rapid deployment of the CE strategies can cut these annual emissions in 2050 by 52 % for aluminum and 44 % for steel. However, scrap quality constraints lead to saturation points, limiting these benefits unless addressed. Aggressive deployment of low-carbon production technologies and a low-carbon grid reduces the relative benefit of implementing the CE strategies; however, even under the aggressive technology and grid decarbonization scenario, the CE strategies reduce annual emissions by a further 23 %-54 % by 2050. These findings highlight the urgent need to integrate CE strategies into the sheet metal supply chain to support decarbonization efforts and help meet climate targets.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Unsteady aerodynamic loads on pitching aerofoils represented by Gaussian body force distributions

The actuator line model (ALM) is an approach commonly used to represent lifting and dragging devices like wings and blades in large-eddy simulations (LES). The crux of the ALM is the projection of the actuator point forces onto the LES grid by means of a Gaussian regularisation kernel. The minimum width of the kernel is constrained by the grid size; however, for most practical applications like LES of wind turbines, this value is an order of magnitude larger than the optimal value that maximises accuracy. This discrepancy motivated the development of corrections for the actuator line, which, however, neglect the effect of unsteady spanwise shed vorticity. In this work we develop a model for the impact of spanwise shed vorticity on the unsteady loading of an aerofoil modelled as a Gaussian body force distribution, where the model is applicable within the regime of unsteady attached flow. The model solution is derived both in the time and frequency domain and features an explicit dependence on the Gaussian kernel width. We verify the model with ALM-LES for both pitch steps and periodic pitching. The model solution is compared with Theodorsen theory and validated with both computational fluid dynamics using body fitted grids and experiment. It is concluded that the optimal kernel width for unsteady aerodynamics is approximately 40 % of the chord. The ALM is able to predict the magnitude of the unsteady loading up to a reduced frequency of 𝑘 ≈ 0.2.

17 WIND ENERGY↗

One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory

In this work we derived and implemented the calculation of the one-body reduced density matrix for Aufbau suppressed coupled cluster theory, from which excited state natural orbitals and one-body properties, like atomic populations and dipole moments, are obtained. We utilized the natural orbitals to refine the ASCC solution for simple valence and Rydberg systems, exploring the process of repeatedly solving the ASCC equations in successive natural orbital bases to achieve independence from the starting molecular orbitals. For dipole moments in small molecules where high-level comparison data is available, we find that the accuracy of ASCC essentially matches that of linear response and equation-of-motion coupled cluster as long as care is taken to preserve the response's perturbative completeness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗