SEARCH · Search NASA

Results for “Kinetic Monte Carlo Potts model”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

1,030 records · Page 3

All sources NASA NTRS DOE OSTI

NASA NTRS2004

Energetics of Single Substitutional Impurities in NiTi

Shape-memory alloys are of considerable current interest, with applications ranging from stents to Mars rover components. In this work, we present results on the energetics of single substitutional impurities in B2 NiTi. Specifically, energies of Pd, Pt, Zr and Hf impurities at both Ni and Ti sites are computed. All energies are computed using the CASTEP ab initio code, and, for comparison, using the quantum approximate energy method of Bozzolo, Ferrante and Smith. Atomistic relaxation in the vicinity of the impurities is investigated via quantum approximate Monte Carlo simulation, and in cases where the relaxation is found to be important, the resulting relaxations are applied to the ab initio calculations. We compare our results with available experimental work.

Binary Alloys↗

DOE OSTI2025

Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br

Abstract We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br. All valid stoichiometries, Lewis-rule-consistent graphs, and stable conformers (identified via GFN2-xTB) were enumerated combinatorially, yielding 577k conformational isomers spanning 258k constitutional isomers and 5,599 unique stoichiometries. DFT (ωB97X-D3/cc-pVDZ) optimizations were performed for all, and diffusion quantum Monte Carlo (DMC@PBE0(ccECP/cc-pVQZ)) energies are provided for 10,793 lowest-energy conformers with up to 4 heavy atoms. VQM24 includes structures, vibrational modes, rotational constants, thermodynamic properties (Gibbs free energies, enthalpies, ZPVEs, entropies, heat capacities), and electronic properties such as atomization, electron interaction, exchange-correlation, dispersion energies, multipole moments (dipole to hexadecapole), alchemical potentials, Mulliken charges, and wavefunctions. Machine learning models of atomization energies on this dataset reveal significantly higher complexity than QM9, with none achieving chemical accuracy. VQM24 offers a rigorous, high-fidelity benchmark for evaluating quantum machine learning models.

Science & Technology - Other Topics↗

DOE OSTI2024

Galaxy Zoo DESI: large-scale bars as a secular mechanism for triggering AGNs

ABSTRACT Despite the evidence that supermassive black holes (SMBHs) co-evolve with their host galaxy, and that most of the growth of these SMBHs occurs via merger-free processes, the underlying mechanisms which drive this secular co-evolution are poorly understood. We investigate the role that both strong and weak large-scale galactic bars play in mediating this relationship. Using 48 871 disc galaxies in a volume-limited sample from Galaxy Zoo DESI, we analyse the active galactic nucleus (AGN) fraction in strongly barred, weakly barred, and unbarred galaxies up to $z = 0.1$ over a range of stellar masses and colours. After controlling for stellar mass and colour, we find that the optically selected AGN fraction is $31.6 \pm 0.9$ per cent in strongly barred galaxies, $23.3 \pm 0.8$ per cent in weakly barred galaxies, and $14.2 \pm 0.6$ per cent in unbarred disc galaxies. These are highly statistically robust results, strengthening the tantalizing results in earlier works. Strongly barred galaxies have a higher fraction of AGNs than weakly barred galaxies, which in turn have a higher fraction than unbarred galaxies. Thus, while bars are not required in order to grow an SMBH in a disc galaxy, large-scale galactic bars appear to facilitate AGN fuelling, and the presence of a strong bar makes a disc galaxy more than twice as likely to host an AGN than an unbarred galaxy at all galaxy stellar masses and colours.

Astronomy & Astrophysics↗

DOE OSTI2026

Operando neutron radiography validates a parameter-free transport–kinetics model for thick solid-state battery cathodes

Tortuosity-weighted interfacial flux for lithium (TWIF-Li) predicts through-thickness Li gradients in thick composite all-solid-state cathodes without fitted parameters. Image-derived microstructures, GITT-derived concentration-dependent solid diffusion, and tortuosity-weighted interfacial kinetics reproduce operando neutron radiography across practical rates, delivering transferable design rules to suppress transport-limited reaction fronts.

Adam, Andre [ORNL] (ORCID:0000000245023033)↗

DOE OSTI2026

HTGR Multiphysics Application Drivers FY26 Updates

This report summarizes FY26 progress under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program's high-temperature gas-cooled reactor (HTGR) application driver work, covering a wide range of activities such as code validation and multi-physics code assessment. 1) A detailed SAM model of the High-Temperature Engineering Test Reactor (HTTR) was developed using a unique-block grouping approach, with an extended parallel thermal network method to capture block-to-block conduction and radiation heat transfer, and applied to steady-state simulations of the HTTR 30~MW and 9~MW cases. 2) In another activity, SAM's newly implemented multi-component gas flow model was validated against the Natural convection Shutdown heat removal Test Facility (NSTF) argon ingress experiment, correctly capturing the density-driven suppression and thermal recovery of natural circulation observed when argon is introduced into the air-cooled Reactor Cavity Cooling System (RCCS) loop. 3) For the OECD/NEA High Temperature Test Facility (HTTF) benchmark, we co-led the international benchmark activities as well as the OECD/NEA final benchmark report to be released at the end of this year. 4) Finally, the coupled Griffin-SAM modeling capability for pebble-bed HTGRs was advanced by verifying the Griffin neutronics solution against Serpent Monte Carlo for a realistic non-uniform temperature distribution, resolving several deficiencies in the SAM-to-Griffin temperature transfer scheme, and enabling distinct fuel kernel, moderator, and coolant temperatures for cross section feedback. These new features were demonstrated in a PBR load-following transient.

Lee, Alvin↗

NASA NTRS2026

The Contaminant Footprint of Landed Spacecraft: Toward an Inventory and Modelling Framework

All spacecraft generate and carry contaminants, i.e., unwanted and potentially harmful material. When a spacecraft lands and operates in vacuum, as onto Earth’s Moon, it introduces contaminants into its environment that may compromise mission science objectives and engineering performance. Contamination may degrade sites of unique value to planetary science or in situ resource utilization. This presentation will identify and compare source terms and transport vectors for contaminants – in particular, organic material – generated by landed spacecraft. An integrated modeling framework for the organic contamination footprint of spacecraft missions will be described and presented.

Gas Dynamics↗

DOE OSTI2026

Machine learning approach for vibronically renormalized electronic band structures

Here, we present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the nonperturbative frozen phonon formulation in which stochastic Monte Carlo algorithm is employed to sample configurations of nuclei in a supercell at finite temperatures based on a first-principles phonon model. A deep-learning neural network is trained to accurately predict physical properties associated with sampled phonon configurations, thus bypassing the time-consuming ab initio calculations. To incorporate the point-group symmetry of the electronic system into the ML model, group-theoretical methods are used to develop a symmetry-invariant descriptor for phonon configurations in the supercell. We apply our ML approach to compute the temperature dependent electronic energy gap of silicon based on density functional theory (DFT). We show that, with less than a hundred DFT calculations for training the neural network model, an order of magnitude larger number of sampling can be achieved for the computation of the vibrational thermal expectation values. Our work highlights the promising potential of ML techniques for finite temperature first-principles electronic structure methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

A Kinetic Model of the Long-Term Corrosion of Glass-Ceramic Materials

Multiphase waste forms show promise for increased waste loading and for the ability to dispose of contaminated solid and particulate waste through direct densification. However, achieving predictive capability for long-term durability of multiphase waste forms, and thus assessing their possible deployment, requires expanding the current, limited knowledge base. Here, we describe the development of a corrosion model of a two-phase waste form consisting of crystals of known volume fraction embedded in a glass matrix. This model accounts for the dissolution of both the crystalline and glass phases as well as the hydration of the glass phase through an ion exchange reaction. Because of the large difference in solubility between the two phases, the reactive surface of the crystalline phase is a function of the extent of dissolution of the glass phase in this model. Model parameterization was performed using corrosion data, such as from single-pass flow-through tests, for the individual phases. The parameterized corrosion model was evaluated against static dissolution test data for a glass-ceramic multiphase waste form. This evaluation demonstrated the model’s ability to reproduce the time-dependent release of key tracers of glass and crystalline phase dissolution. Hence, the development of a kinetic model provides a pathway for long-term durability predictions and thus the use of multiphase waste forms in nuclear cleanup missions.

Kerisit, Sebastien N.↗

DOE OSTI2025

Tunable shear thickening, aging, and rejuvenation in suspensions of shape-memory-endowed liquid crystalline particles

The morphological features of particles, notably shape anisotropy, critically influence the rheological properties of dense suspensions, spanning both natural and engineered systems. This work explores the potential of using shape memory particles to dynamically regulate suspension fluid flow through controllable shape transformations. First, we synthesize shape-memory particles with programmable anisotropy from liquid crystal elastomers, such that the stiffness and shapes of the particles can be tuned by manipulating temperature. Our findings reveal that suspensions from such particles exhibit significant tunability in shear thickening behavior, transitioning from discontinuous shear thickening to a Newtonian-like response within a narrow temperature range of 60 ° C. This capability to modulate rheological responses in situ presents an approach for addressing processing challenges in many applications where control over flow behavior is paramount. Furthermore, we also show that suspensions composed of these anisotropic particles can undergo physical aging, and evolve into a glassy state. This state can be escaped upon activation of the shape memory effect. This reversibility underscores the potential for using such materials to engineer systems that can enter or come out of kinetic arrest by leveraging internal mechanical responses to external stimuli. The insights gained here not only broaden our understanding of the interplay between particle geometry and suspension dynamics but also pave the way for leveraging ensembles of stimuli-responsive objects to precisely control collective behaviors in many-body systems.

Science & Technology - Other Topics↗

DOE OSTI2026

The critical role of intrinsic defects and many-body interactions on the stability of MnBi2Te4

Intrinsic antisite defects pose a major challenge to understanding and predicting the exotic properties of the layered topological magnetic insulator MnBi2Te4 (MBT). In this work, we study the origin of the abundance of intrinsic defects in MBT, including many-body defect–defect interactions and many-body electronic correlations. Until now, ab initio methods have struggled to explain thermodynamic stability and properties influenced by defect behavior in MBT. We model native Mn–Bi antisite defects in MBT at finite temperatures using a cluster expansion that includes defect–defect interactions. To overcome the limitations of conventional density functional theory (DFT), we introduce a hybrid approach that incorporates high-accuracy quantum Monte Carlo (QMC) calculations, introducing missing correlations. This strategy allows for accurate estimation of defect energetics and finite-temperature properties. We compute the configurational free energy, defect concentration, and configurational heat capacity, revealing a second-order order–disorder phase transition near the experimental synthesis temperature. Our study provides the first theoretical insight into the thermodynamics of intrinsic defects in MBT. The negative free energy relative to pristine MBT at synthesis temperatures indicates that Mn–Bi antisite formation is thermodynamically spontaneous. We also present a broadly applicable general framework for correcting low-level theoretical theories using highly accurate many-body corrections from QMC.

Ghaffar, Abdul [ORNL] (ORCID:0000000241190168)↗

NASA NTRSDate not supplied

Design, Development, and Test of the Advanced Apollo Orbital Assembly System

As spaceflight moves toward commercial solutions for Crew Vehicles and Space Stations, opportunity exists to lower costs with novel designs. Probe and cone docking systems provide a lightweight, low cost, and high-performance docking solution. This work revisits the Apollo probe and cone design and modifies it for the requirements of today’s computer-controlled spacecraft. This new system is called the Advanced Apollo Orbital Assembly (APOA) system, and is intended to support satellite, cargo, and space station assembly missions. A simulation of the APOA was programmed, components were sized, and a design was created by scaling the probe to the size of an EELV Secondary Payload Adapter (ESPA) tunnel. Prototype test hardware was 3D printed using Fused Deposition Modeling (FDM) methods with Polylactic Acid (PLA) material. Testing of the APOA-ESPA was conducted at Marshall Space Flight Center’s (MSFC) Flat Floor, and a test-correlated simulation is used to evaluate a Monte-Carlo of Initial Contact Conditions (ICC’s) to establish baseline performance. The successful development, test, and correlation of the APOA-ESPA proves the design validity and increases Technology Readiness Level (TRL) from 2 to 4. This work opens the door to construction of an APOA-ESPA from flight like materials, and to develop a larger scale prototype APOA. When the full scale APOA is incorporated with the Common Berthing Mechanism (CBM), becomes the Hybrid Berthing System (HBS), which allows for berthing without a robotic arm.

Berthing↗

DOE OSTI2023

Overcoming the Entropy Penalty of Direct Air Capture for Efficient Gigatonne Removal of Carbon Dioxide

Atmospheric carbon poses an existential threat to civilization via global climate change. Hundreds of gigatonnes of carbon dioxide must be removed from earth’s atmosphere in the next three decades, necessitating a low-cost, energy-efficient process to extract low concentrations of carbon dioxide for conversion to a stable material permanently stored for thousands of years. In this work, the challenge of removing gigatonnes of CO 2 is described via the scale of effort and the thermodynamics of collecting and reducing this diffuse chemical, the accumulation of which imparts a substantial entropy penalty on any atmospheric carbon capture process. The methods of CO 2 reduction combined with upstream direct air capture (DAC) including absorption, membrane separation, and adsorption are compared with biomass torrefaction and permanent burial (BTB). A Monte Carlo model assesses the mass, energy, and economics of the full process of biomass torrefaction from biomass collection and transport to stable carbon burial to determine that 95% of scenarios could remove carbon for less than $200 per CO 2 -tonne-equivalent. Torrefied carbon is further discussed for its long-term stability and availability at the scale required to substantially mitigate the threat of climate change.

biomass↗

DOE OSTI2026

Combinatorial deposition of Au–Bi alloys via high-rate magnetron sputtering

Gold–bismuth (Au–Bi) alloy films are promising candidate materials for inertial confinement fusion (ICF) hohlraums due to their high laser-to-x-ray conversion efficiency, particularly compared with Au, Ta–Au, and Bi hohlraums. However, the fabrication of uniform and dense Au–Bi alloy films remains a challenge. Here, we use a combination of Monte-Carlo modeling and experiments to demonstrate that the microstructure and properties of Au–Bi alloy films can be greatly improved when direct-current magnetron sputtering with high deposition rates of ⩾5 μm h -1 is used. Resultant films are ~90% of their maximum theoretical densities and have low O content of <1 at.%. Films with Bi content above 40 at. % exhibit high electrical resistivity >100μΩ cm, making them suitable for both magnetized and non-magnetized ICF schemes.

Materials science↗

DOE OSTI2026

The Reaction of Atomic Hydrogen with an Imine: Direct Kinetic Measurements and Computational Studies

Imines are of interest in the combustion modeling of nitrogen-based fuels such as ammonia, as intermediates in atmospheric oxidation of amines, and may offer a new class of environmentally benign substitutes for perhalogenated reagents. Elementary gas-phase rate constants for the consumption of H atoms by 1,1,1,3,3,3-hexafluoro-2-propanimine were measured over 294–736 K using the laser flash photolysis/atomic resonance fluorescence technique. The results are summarized as 3.0 × 10 –11 exp(−14.5 kJ mol –1 /RT) cm 3 molecule –1 s –1 with a confidence interval of ±13%. These are the first temperature-dependent kinetic experiments on an imine of the form R 2 C═NH and thereby provide the only validation of transition-state modeling for such systems. Several pathways are feasible; comparison of theory and experiment suggests the dominant channel is addition of H atoms to the nitrogen atom. On this basis, the observations are rationalized quantitatively. Computations also yield the thermochemistry of (CF 3 ) 2 CNH, with Δ f H 298 = −1232 kJ mol –1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

A Case Study of View-Factor Rectification Procedures for Diffuse-Gray Radiation Enclosure Computations

The view factors which are used in diffuse-gray radiation enclosure calculations are often computed by approximate numerical integrations. These approximately calculated view factors will usually not satisfy the important physical constraints of reciprocity and closure. In this paper several view-factor rectification algorithms are reviewed and a rectification algorithm based on a least-squares numerical filtering scheme is proposed with both weighted and unweighted classes. A Monte-Carlo investigation is undertaken to study the propagation of view-factor and surface-area uncertainties into the heat transfer results of the diffuse-gray enclosure calculations. It is found that the weighted least-squares algorithm is vastly superior to the other rectification schemes for the reduction of the heat-flux sensitivities to view-factor uncertainties. In a sample problem, which has proven to be very sensitive to uncertainties in view factor, the heat transfer calculations with weighted least-squares rectified view factors are very good with an original view-factor matrix computed to only one-digit accuracy. All of the algorithms had roughly equivalent effects on the reduction in sensitivity to area uncertainty in this case study.

Robert P Taylor↗

NASA NTRSDate not supplied

Plume Impingement Software Module for Real-Time Proximity Operations

Successfully executing proximity operations in space, such as docking or in-orbit servicing, requires sophisticated spacecraft design that accounts for induced environments. As a chaser vehicle’s attitude control thrusters fire, they create rarefied plumes that can impact the target vehicle, with the potential to overload components, exceed thermal limits, and spin the target vehicle out of control. High-fidelity simulations of the thruster plume impingement environment require the direct simulation Monte Carlo (DSMC) method, but DSMC is too computationally expensive to simulate proximity operations that involve thousands of thruster firings. For this analysis to be tractable, engineering models of the plume flowfield and impingement events are used to simulate these trajectories [1]. Currently, on-orbit plume impingement environments are modeled through an inefficient open-loop analysis cycle where the vehicle’s flight controller and plume impingement teams iterate on the trajectories until they pass the target vehicle’s plume requirements. As complex on-orbit missions evolve and become more frequent, lengthy design cycles will become operational bottlenecks. To address this gap, this work develops an advanced plume impingement module capable of operating at real-time scale that can be integrated with existing mission planning tools and onboard flight systems. The plume module leverages state-of-the-art plume simulation techniques [2] to deliver fast, physics-based impingement predictions in a software architecture that can be tailored to diverse proximity operations scenarios. A prototype of this plume impingement module is built to demonstrate the feasibility of real-time performance. This prototype completes plume impingement calculations in microseconds per target geometry mesh point. The software serves as a foundational capability for plume-aware trajectory design, operational risk assessment, and future autonomous decision-making systems.

Plume Impingement↗

DOE OSTI2026

Capturing Secondary Kinetic Instabilities in Three‐Dimensional Dayside Reconnection Using an Improved Gradient‐Based Closure

Magnetic reconnection is a highly dynamic process that excites a wide variety of kinetic waves and instabilities. Transverse current sheet instabilities such as the lower-hybrid drift and secondary drift-kink instabilities in particular have been shown by kinetic simulations to modify the reconnection and introduce significant turbulence and mixing to the reconnection layer. Past studies using the ten-moment fluid model to capture important kinetic physics such as the electron inertia and full representation of the pressure tensor proved advantageous to a two-fluid representation of reconnection, but the model struggled when using a local relaxation closure for the heat flux to replicate the current sheet instabilities and subsequent mixing seen in kinetic simulations. This work uses the Gkeyll software framework to perform simulations of asymmetric reconnection based on the 16 October 2015 MMS crossing of a diffusion region, the Burch event. An improved gradient-based heat flux closure is implemented, showing significant improvement in secondary kinetic instabilities that grow in the current sheet. These instabilities generate turbulence which leads to growth of secondary magnetic islands and flux ropes.

Bradshaw, K. [Princeton University, NJ (United Sta↗

NASA NTRS2026

Organic Inventory - Planetary Protection on the Moon

Planetary Protection↗