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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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29 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Mechanism of Quantum Speedup in Novel Population Transfer Protocol for Binary Optimization Problems

We consider a novel quantum population transfer protocol to solve binary optimization problems that exploits quantum many-body dynamics in the delocalized regime. Hard optimization problems are characterized by energy landscape with a large number of local minima separated by large Hamming distances which scale with the problem size. This landscape gives rise to an interesting computational primitive: given an initial bit-string, we are to produce other bit-strings within certain narrow range of energies around the initial state. We consider a specific model we call "impurity band": a system of n qubits in a transverse field, where a number of bitstrings $M<<2^n$ selected at random are assigned random energies distributed in a narrow window of width $W<<1$ around the mean energy $-n$. We demonstrate the existence of the many-body delocalized regime in this model when the spectrum of the model splits into many-body minibands, and a typical eigenstate wave function is a superposition of peaks centered at a large number of local minima. The typical width of the minibands in energy determines the efficiency of the population transfer protocol. We demonstrate theoretically that the population transfer protocol achieves Grover type speedup in the unstructured impurity band model.

Kechedzhi, Kostyantyn↗
DOE OSTI2022

Geometrically stabilized skyrmionic vortex in FeGe tetrahedral nanoparticles

The concept of topology has dramatically expanded the research landscape of magnetism, leading to the discovery of numerous magnetic textures with intriguing topological properties. A magnetic skyrmion is an emergent topological magnetic texture with a string-like structure in three dimensions and a disk-like structure in one and two dimensions. Skyrmions in zero dimensions have remained elusive due to challenges from many competing orders. Here, by combining electron holography and micromagnetic simulations, we uncover the real-space magnetic configurations of a skyrmionic vortex structure confined in a B20-type FeGe tetrahedral nanoparticle. An isolated skyrmionic vortex forms at the ground state and this texture shows excellent robustness against temperature without applying a magnetic field. Furthermore, our findings shed light on zero-dimensional geometrical confinement as a route to engineer and manipulate individual skyrmionic metastructures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics

Ferroelectric materials exhibit a rich range of complex polar topologies, but their study under far-from-equilibrium optical excitation has been largely unexplored because of the difficulty in modeling the multiple spatiotemporal scales involved quantum-mechanically. To study optical excitation at spatiotemporal scales where these topologies emerge, we have performed multiscale excited-state neural network quantum molecular dynamics simulations that integrate quantum-mechanical description of electronic excitation and billion-atom machine learning molecular dynamics to describe ultrafast polarization control in an archetypal ferroelectric oxide, lead titanate. Far-from-equilibrium quantum simulations reveal a marked photo-induced change in the electronic energy landscape and resulting cross-over from ferroelectric to octahedral tilting topological dynamics within picoseconds. The coupling and frustration of these dynamics, in turn, create topological defects in the form of polar strings. The demonstrated nexus of multiscale quantum simulation and machine learning will boost not only the emerging field of ferroelectric topotronics but also broader optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties

Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.

3D molecular generation↗
NASA NTRS2019

Planetary Entry Vehicle Prototyping Using Cubesats (or How to Progress on a Shoe-String Budget and Hope to Play with the Big Guys): The Micro Return Capsule (MIRCA)

Imagine standing on the surface of an alien planet or satellite. High in the sky, a soft breeze is interrupted by the whistling sound of a tiny probe sent from Earth to study the atmosphere, or to land on some high-value target on the surface. Now imagine that this probe is followed by a dozen others, all entering in distributed locations throughout the geographic landscape. These probes are systematically and methodically being released from an orbiting spacecraft, perhaps having arrived months in advance. Or maybe the probes themselves are released systematically months in advance by and approaching mother-ship. Although probes have been sent to celestial neighbors before, what is unique is that these new vehicles had their genesis on the highly popular Cubesat specification… My dream is to make spaceflight so mundane, we can actually routinely leave the bounds of our planet to explore en masse our solar system. For that, we must create systems that allow us to bring space exploration within the realm of our everyday lives. No longer exquisite systems but just good enough, where failure is an option … and a new opportunity.

Esper, Jaime↗
DOE OSTI2023

Large U(1) charges from flux breaking in 4D F-theory models

We study the massless charged spectrum of U(1) gauge fields in F-theory that arise from flux breaking of a nonabelian group. The U(1) charges that arise in this way can be very large. In particular, using vertical flux breaking, we construct an explicit 4D F-theory model with a U(1) decoupled from other gauge sectors, in which the massless/light fields have charges as large as 657. This result greatly exceeds prior results in the literature. We argue heuristically that this result may provide an upper bound on charges for light fields under decoupled U(1) factors in the F-theory landscape. We also show that the charges can be even larger when the U(1) is coupled to other gauge groups.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Gauge symmetry breaking with fluxes and natural Standard Model structure from exceptional GUTs in F-theory

We give a general description of gauge symmetry breaking using vertical and remainder fluxes in 4D F-theory models. The fluxes can break a geometric gauge group to a smaller group and induce chiral matter, even when the larger group admits no chiral matter representations. We focus specifically on applications to realizations of the Standard Model gauge group and chiral matter spectrum through breaking of rigid exceptional gauge groups E 7 , E 6 , which are ubiquitous in the 4D F-theory landscape. Supplemented by an intermediate SU(5) group, these large classes of models give natural constructions of Standard Model-like theories with small numbers of generations of matter in F-theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Comments on Brane Recombination, Finite Flux Vacua, and the Swampland

The Swampland program relies heavily on the conjecture that there can only be a finite number of flux vacua (FFV conjecture). Stipulating this FFV conjecture and applying it to some older work in flux vacua construction, we show that within a patch of the landscape the FFV conjecture makes predictions on the nonexistence of otherwise viable nonperturbative objects arising from brane recombination. Future gains in the direct nonperturbative analysis could, therefore, not only test this prediction but also test portions of the Swampland program itself. We also discuss implications of a weaker FFV conjecture on the counting of flux vacua which predicts the positivity of the brane central charge if the EFT analysis is to be qualitatively trusted.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗