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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Simulation of the RF system with reversed phasing

In this paper we report on the ELEGANT simulation for the Electron Storage Ring (ESR) RF system with reversed phasing using the lattice version of 5.3 at 5 GeV energy. The full beam dynamics results, including energy spread, bunch length and centroid offset as a function of bunch number in the train are presented. Some of the RF system related parameters, required as the input for particle tracking simulations, have been calculated analytically using the RF system related equations. The obtained results has been compared with the results simulated by Tianmu Xin, Michael Blaskiewicz and Gabriele Bassi using C++ and the SPACE codes.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Full 3D Kinetic Modeling and Quantification of Positive Streamer Evolution in an Azimuthally Swept Pin-to-Plane Wedge Geometry

Cathode-directed streamer evolution in near atmospheric air is modeled in 3D pin-to-plane geometries using a 3D kinetic Particle-In-Cell (PIC) code that simulates particle-particle collisions via the Direct Simulation Monte Carlo (DSMC) method. Due to the computational challenges associated with a complete 360° volumetric domain, a practical alternative was achieved using a wedge domain and a range of azimuthal angles was explored (5°, 15°, 30°, and 45°) to study possible effects on the streamer growth and propagation due to the finite wedge angle. A DC voltage of 6 kV is administered to a hemispherical anode of radius 100 μm, with a planar cathode held at ground potential, generating an over-volted state with an electric field of 4 MV/m across a 1500 μm gap. The domain is seeded with an initial ion and electron density of 10 18 m -3 at 1 eV temperature confined to a spherical region of radius 100 μm centered at the tip of the anode. The air chemistry model [1] includes standard Townsend breakdown mechanisms (electron-neutral elastic, excitation, ionization, attachment, and detachment collision chemistry and secondary electron emission) as well as streamer mechanisms (photoionization and ion-neutral collisions) via tracking excited state neutrals which can then either quench via collisions or spontaneously emit a photon based on specific Einstein-A coefficients [2, 3]. In this work, positive streamer dynamics are formally quantified for each wedge angle in terms of electron velocity and density as temporal functions of coordinates r, Φ, and z. Applying a random plasma seed for each simulation, particles of interest are tracked with near femtosecond temporal resolution out to 1.4 ns and spatially binned. This process is repeated six times and results are averaged. Prior 2D studies have shown that the reduced electric field, E/n, can significantly impact streamer evolution [4]. We extend the analysis to 3D wedge geometries, to limit computational costs, and examine the wedge angle’s effect on streamer branching, propagation, and velocity. Results indicate that the smallest wedge angle that produced an acceptably converged solution is 30°. The potential effects that a mesh, when under-resolved with respect to the Debye length, can impart on streamer dynamics and numerical heating were not investigated, and we explicitly state here that the smallest cell size was approximately 10 times the minimum λ D in the streamer channel at late times. This constraint on cell size was the result of computational limitations on total mesh count.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Support of Adhesion Mechanisms in Al 2 O 3 Aerosol Deposition Through Laser-Induced Particle Impact Testing

Aerosol deposition (AD) is a kinetic spray process capable of depositing ceramic coatings at room temperature, but AD process development is generally a laborious exploration of a large process parameter space. Here, this paper presents a case study investigating whether laser-induced particle impact testing (LIPIT) could be applied to expedite development of an alumina (Al 2 O 3 ) coating on nickel (Ni): Specifically, whether LIPIT measurements could predict critical velocities of adhesion on Ni and Al 2 O 3 , and the effect of ball milling the Al 2 O 3 powder. Because LIPIT has a diffraction-limited lower bound on imageable particle size, the usefulness of Al 2 O 3 powder agglomerates as a proxy for single particles was additionally studied. Overall, LIPIT measurements and AD sprays agreed that ball milling dramatically improves adhesion. Additionally, LIPIT measurements of critical velocity of adhesion of Al 2 O 3 powder agglomerates on Ni and Al 2 O 3 substrates (150 meters per second [m/s] and 250 m/s, respectively) quantitatively agreed with predictions from a previously published model based on picoindentation and molecular dynamics simulations. Together, these findings support the established hypothesis that Al 2 O 3 adheres via a dislocation-mediated mechanism in AD, that Al 2 O 3 powder agglomerates adhere as individual constituent particles rather than collectively, and that, for this case study, LIPIT measurements were predictive of AD process parameters.

Al2O3↗
DOE OSTI2022

Oxygen and Proton Transport in Flooded Graphene Pores with N-Dopants and Defects

Reactant transport is an important consideration in the design of ideal electrode structures. For the oxygen reduction reaction catalyzed by Pt/C in proton exchange membrane fuel cell cathodes, O 2 and H + delivery to Pt surfaces and H 2 O transport away are required. Some Pt nanoparticles may only be accessible via micropores that are too small for ionomer molecules to enter, possibly requiring flooding for H + transport. Here, to test if these “buried” Pt particles can play a role in activity through this proposed transport mechanism, we have performed atomic-scale simulations based on reactive force field molecular dynamics with an emphasis on confinement below 20 Å. Diffusion coefficients as a function of the molar concentration and local environment have been evaluated in water domains confined in two-dimensional graphene nanochannels of various channel heights representing a morphological model for micropores in proton exchange fuel cell cathodes. Our study shows that local atomic-scale structures can strongly modify H + , O 2 , and H 2 O transport rates in flooded micropores less than 20 Å in size. We find that there is a critical crossover in diffusion behavior around the 20 Å spacing with larger pores having bulk-like diffusion properties and confinement below 20 Å monotonically decreases diffusion rates. As pore size decreases, we observe locally dispersed water regions that ultimately strand reactants from long-distance transport. These findings suggest that flooded micropores may in fact be viable transport pathways for relevant reactants and products if the pore walls on opposite sides remain separated by ≥10 Å separation. Furthermore, the confinement effect is so strong that N-doping and C-vacancy defects in the C pore wall have only a minimal impact on diffusion rates and their effects are counterintuitively more apparent at larger spacings. These findings provide valuable insight regarding cathode performance and the role “stranded” catalyst particles may play in fuel cell cathodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Preliminary Design of a LAMP DTL (Update)

Present report is a continuation of the previously published report LA-UR-23-26600 from 19-Jun-2023 and incorporates the mentioned report as its part. All the additional information is contained in the part III of this report, the DTL Transverse Focusing Scheme. A preliminary Drift Tube Linac (DTL) layout was designed to create an algorithm for developing the conceptual design of the proposed LANSCE Accelerator Modernization Project (LAMP) final section: the proton linear accelerator from 3 MeV to 100 MeV. Preceding reports describe the proposed layouts of the LEBT, the RFQ, and the MEBT subsections of the linac. Initial estimates of the needed RF power for the DTL are also presented in the report. Present report describes the initial layout of the DTL and the first longitudinal beam dynamics (BD) results of the simulations in simplified models. The part III of this report includes the transverse focusing scheme and transverse BD in details.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Radiation and Polarization Signatures from Magnetic Reconnection in Relativistic Jets. I. A Systematic Study

Blazars are relativistic magnetized plasma outflows from supermassive black holes that point very close to our line of sight. Their emission is nonthermal-dominated and highly variable across the entire electromagnetic spectrum. Relativistic magnetic reconnection has been proposed as the driver of particle acceleration during blazar flares. While recent particle-in-cell (PIC) simulations have self-consistently studied the evolution of magnetic reconnection and particle acceleration therein, the resulting radiation signatures have not been systematically explored. In particular, the polarization signatures, which directly reflect the characteristic strongly dynamical evolution of magnetic field during reconnection, have not been carefully investigated. In this paper, we present a systematic study of radiation and polarization signatures arising from magnetic reconnection in blazars, based on combined PIC and polarized radiation transfer simulations with various physical parameters. We identify a harder-when-brighter trend in the spectral evolution. Moreover, higher-frequency bands (ultraviolet to X-ray) tend to flare earlier than lower-frequency bands (infrared to optical) in the synchrotron spectral component. Most importantly, polarization signatures appear more variable with higher frequencies. We find that the variation in temporal polarization depends strongly on the guide field strength. Specifically, reconnection with a significant guide field component leads to a very high polarization degree that contradicts typical blazar observations, while large polarization angle rotations are unique signatures of magnetic reconnection between nearly antiparallel magnetic field lines. These rotations are at least 90° and can extend to >180°, and they may be in either direction. Furthermore, these results imply that blazars that have shown large polarization angle rotations intrinsically have more nearly antiparallel magnetic field morphology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Testing strong-field QED with the avalanche precursor

A two-beam high-power laser facility is essential for the study of one of the most captivating phenomena predicted by strong-field quantum electrodynamics (QED) and yet unobserved experimentally: the avalanche-type cascade. In such a cascade, the energy of intense laser light can be efficiently transformed into high-energy radiation and electron–positron pairs. The future 50-petawatt-scale laser facility NSF OPAL will provide unique opportunities for studying such strong-field QED effects, as it is designed to deliver two ultra-intense, tightly focused laser pulses onto the interaction point. In this work, we investigate the potential of such a facility for studying elementary particle and plasma dynamics deeply in the quantum radiation-dominated (RD) regime, and the generation of QED avalanches. With three-dimensional particle-in-cell simulations, we demonstrate that QED avalanche precursors can be reliably triggered under realistic laser parameters and layout (namely, focusing f/2, tilted optical axes, and non-ideal co-pointing) with the anticipated capabilities of NSF OPAL. We demonstrate that seed electrons can be efficiently injected into the laser focus by using targets of three types: a gas of heavy atoms, an overcritical plasma, and a thin foil. A strong positron and high-energy photon signal is generated in all cases. The cascade properties can be identified from the final particle distributions, which have a clear directional pattern. At increasing laser field intensity, such distributions provide signatures of the transition, first, to the RD interaction regime, and then to a QED avalanche. Our findings can also be used for designing related future experiments.

Lasers↗
NASA NTRS2009

Shock Structure and Magnetic Fields Generation Associated with Relativistic Jets Unmagnetized Pair Plasma

Using 3D and 2D particle-in-cell simulations we investigate a shock structure, magnetic field generation, and particle acceleration associated with an unmagnetized relativistic electron-positron jet propagating into an unmagnetized pair plasma. The simulations use long computational grids which allow to study the formation and dynamics of the system in a spatial and temporal way. We find for the first time a relativistic shock system comparable to a predicted magnetohydrodynamic shock structure consisting of leading and trailing shocks separated by a contact discontinuity. Strong electromagnetic fields resulting from the Weibel two-stream instability are generated in the trailing shock where jet matter is thermalized and decelerated. We analyze the formation and nonlinear development through saturation and dissipation of those fields and associated particle acceleration. In the AGN context the trailing shock corresponds to the jet shock at the head of a relativistic astrophysical jet. In the GRB context this trailing shock can be identified with the bow shock driven by relativistic ejecta. The strong electromagnetic field region in the trailing shock provides the emission site for the hot spot at the leading edge of AGN jets and for afterglow emission from GRBs.

Niemiec, J.↗
NASA NTRSDate not supplied

Computational Fluid Dynamics Models of the NASA White Sands Test Facility Particle Impact Test Nozzles

The particle impact ignition mechanism is considered to be the most effective means for igniting metals in gaseous oxygen environments and is a concern for every oxygen system. For this reason, the National Aeronautics and Space Administration (NASA) commits a large amount of resources attempting to understand and defend against this phenomenon. The most practical means of accomplishing this is through extensive of testing. To this end, over the years NASA has developed and built a facility and various apparatuses to test material or component vulnerability to a particle impact ignition. In testing materials, NASA uses sub-sonic and supersonic nozzles to replicate the conditions that a material is expected to experience in service. However, challenges include obtaining an understanding of the gas dynamics and of the particle behavior through and up to the point of impact at the material under test. One means of addressing these challenges is the use of computational fluid dynamics (CFD). If a CFD model can be built and validated, the model can then be used to confidently interrogate changes to inlet conditions and particle geometries, as well as changes to nozzle geometries to better simulate a material’s in-situ conditions and greatly reduce or eliminate trial-and-error approaches in testing. This paper will show NASA’s approach to and results of using CFD to better understand their particle impact nozzles.

Computational Fluid Dynamics↗
DOE OSTI2024

Present and future of $\mathcal{C}$osmo $\mathcal{L}$attice

We discuss the present state and planned updates of Cosmo Lattice, a cutting-edge code for lattice simulations of non-linear dynamics of scalar-gauge field theories in an expanding background. We first review the current capabilities of the code, including the simulation of interacting singlet scalars and of Abelian and non-Abelian scalar-gauge theories. We also comment on new features recently implemented, such as the simulation of gravitational waves from scalar and gauge fields. Secondly, we discuss new extensions of Cosmo Lattice that we plan to release publicly. We comment on new physics modules, which include axion-gauge interactions $\phi F\tilde{F}$, non-minimal gravitational couplings $\phi ^2R$, creation and evolution of cosmic-defect networks, and magnetohydrodynamics. Finally, we also discuss new technical features, including evolvers for non-canonical interactions, arbitrary initial conditions, simulations in 2+1 dimensions, and higher-accuracy spatial derivatives.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Impact of solvation on the electronic resonances in uracil

Interactions of low-energy electrons with the DNA and RNA nucleobases are known to form metastable states, known as electronic resonances. In this work, we study electron attachment to solvated uracil, an RNA nucleobase, using the orbital stabilization method at the Equation of Motion-Coupled Cluster for Electron Affinities with Singles and Doubles (EOM-EA-CCSD) level of theory with the Effective Fragment Potential (EFP) solvation method. We benchmarked the approach using multireference methods, as well as by comparing EFP and full quantum calculations. The impact of solvation on the first one particle (1p) shape resonance, formed by electron attachment to the π* LUMO orbital, as well as the first two particle one hole (2p1h) resonance, formed by electron attachment to neutral uracil's π–π* excited state, was investigated. We used molecular dynamics simulations for solvent configurations and applied charge stabilization technique-based biased sampling to procure configurations adequate to cover the entire range of the electron attachment energy distribution. The electron attachment energy in solution is found to be distributed over a wide range of energies, between 4.6 eV to 6.8 eV for the 2p1h resonance, and between −0.1 eV to 2 eV for the 1p resonance. The solvent effects were similar for the two resonances, indicating that the exact electron density of the state is not as important as the solvent configurations. Multireference calculations extended the findings showing that solvation effects are similar for the lowest four resonances, further indicating that the specific solute electron density is not as important, but rather the water configurations play the most important role in solvation effects. Lastly, by comparing bulk solvation to clusters of uracil with a few water molecules around it, we find that the impact of microsolvation is very different from that of bulk solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Granular Flow

LIGGGHTS-INL is a capability-extended version of LIGGGHTS. LIGGGHTS is an Open Source Discrete Element Method Particle Simulation Software (https://www.cfdem.com/media/DEM/docu/Manual.html). LIGGGHTS stands for LAMMPS improved for general granular and granular heat transfer simulations. LAMMPS is a classical molecular dynamics simulator. It is widely used in the field of Molecular Dynamics (https://lammps.sandia.gov/doc/Manual.html). Thanks to physical and algorithmic analogies, LAMMPS is a very good platform for DEM simulations. LAMMPS offers a GRANULAR package to perform these kinds of simulations. LIGGGHTS aims to improve those capability with the goal to apply it to industrial applications.

Xia, Yidong↗
NASA NTRS2000

Interactive Soil Dust Aerosol Model in the GISS GCM: Sensitivity of the Soil Dust Cycle to Radiative Properties of Soil Dust Aerosols - Part 1

The sensitivity of the soil dust aerosol cycle to the radiative forcing by soil dust aerosols is studied. Four experiments with the NASA/GISS atmospheric general circulation model, which includes a soil dust aerosol model, are compared, all using a prescribed climatological sea surface temperature as lower boundary condition. In one experiment, dust is included as dynamic tracer only (without interacting with radiation), whereas dust interacts with radiation in the other simulations. Although the single scattering albedo of dust particles is prescribed to be globally uniform in the experiments with radiatively active dust, a different single scattering albedo is used in those experiments to estimate whether regional variations in dust optical properties, corresponding to variations in mineralogical composition among different source regions, are important for the soil dust cycle and the climate state. On a global scale, the radiative forcing by dust generally causes a reduction in the atmospheric dust load corresponding to a decreased dust source flux. That is, there is a negative feedback in the climate system due to the radiative effect of dust. The dust source flux and its changes were analyzed in more detail for the main dust source regions. This analysis shows that the reduction varies both with the season and with the single scattering albedo of the dust particles. By examining the correlation with the surface wind, it was found that the dust emission from the Saharan/Sahelian source region and from the Arabian peninsula, along with the sensitivity of the emission to the single scattering albedo of dust particles, are related to large scale circulation patterns, in particular to the trade winds during Northern Hemisphere winter and to the Indian monsoon circulation during summer. In the other regions, such relations to the large scale circulation were not found. There, the dependence of dust deflation to radiative forcing by dust particles is probably dominated by physical processes with short time scales. The experiments show that dust radiative forcing can lead to significant changes both in the soil dust cycle and in the climate state. To estimate dust concentration and radiative forcing by dust more accurately, dust size distributions and dust single scattering albedo in the model should be a function of the source region, because dust concentration and climate response to dust radiative forcing are sensitive to dust radiative parameters.

Perlwitz, Jan↗
NASA NTRS2013

Energetic Particles Dynamics in Mercury's Magnetosphere

We investigate the drift paths of energetic particles in Mercury's magnetosphere by tracing their motion through a model magnetic field. Test particle simulations solving the full Lorentz force show a quasi-trapped energetic particle population that gradient and curvature drift around the planet via "Shabansky" orbits, passing though high latitudes in the compressed dayside by equatorial latitudes on the nightside. Due to their large gyroradii, energetic H+ and Na+ ions will typically collide with the planet or the magnetopause and will not be able to complete a full drift orbit. These simulations provide direct comparison for recent spacecraft measurements from MESSENGER. Mercury's offset dipole results in an asymmetric loss cone and therefore an asymmetry in particle precipitation with more particles precipitating in the southern hemisphere. Since the planet lacks an atmosphere, precipitating particles will collide directly with the surface of the planet. The incident charged particles can kick up neutrals from the surface and have implications for the formation of the exosphere and weathering of the surface

Energetic particles↗
DOE OSTI2021

Fluid dynamic simulation and analysis of water-cooling systems for the Electron-Ion Collider

The Electron-Ion Collider is the newest large-scale project at Brookhaven National Laboratory. The collider’s purpose is to provide further advancements in the knowledge of the universe’s origin by accelerating particles near the speed of light. Our project for this 3.8 km ring was to create a thermal hydraulic steady-state simulation design of the water-cooling system to be cost-effective and energy efficient, as envisioned by Charlie Foltz, the EIC Infrastructure Division Director. The system would include a supply and return header, which cools several thousand components of the ring. The water would then be returned and cooled down using a system of cooling towers and plate and frame heat exchangers. Due to the size of the system and the complexity of the network analysis, a fluid dynamic simulation software, AFT Fathom, was used. Since previous methods of maintaining systems relied on building upon smaller real-life models and implementing empirical data, this flow model was unique and first of a kind in the domain of accelerator design, construction and operation. Therefore, our hydraulic team piloted a new method to perform network analysis on a large scale cooling system. We successfully created several test scenarios for system behavior in a shorter time compared to the method of performing hand calculations. Cooling specifications for heat rejection, pressure drop, flow rate, and pipe sizing were changed based on the individual systems of the vacuum, radio frequency (RF), magnet and power supply, and cryogenics sections. Finally, we used DOE guidelines to perform life-cycle cost analysis with net present value and carbon saving analysis on the systems where pipe size could be optimized.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

A dynamic parameterization of sulfuric acid–dimethylamine nucleation and its application in three-dimensional modeling

Sulfuric acid (SA) is a governing gaseous precursor for atmospheric new particle formation (NPF), a major source of global ultrafine particles, in environments studied around the world. In polluted urban atmospheres with high condensation sinks (CSs), the formation of stable SA–amine clusters, such as SA–dimethylamine (DMA) clusters, usually initializes intense NPF events. Coagulation scavenging and cluster evaporation are dominant sink processes of SA–amine clusters in urban atmospheres, yet these loss processes are not quantitatively included in the present parameterizations of SA–amine nucleation. We herein report a parameterization of SA–DMA nucleation, based on cluster dynamic simulations and quantum chemistry calculations, with certain simplifications to greatly reduce the computational costs. Compared with previous SA–DMA nucleation parameterizations, this new parameterization was able to reproduce the dependences of particle formation rates on temperature and CSs. We then incorporated it in a three-dimensional (3-D) chemical transport model to simulate the evolution of the particle number size distributions. Simulation results showed good consistency with the observations in the occurrence of NPF events and particle number size distributions in wintertime Beijing and represented a significant improvement compared to that using a parameterization without coagulation scavenging. Quantitative analysis shows that SA–DMA nucleation contributes significantly to nucleation rates and aerosol population during the 3-D simulations in Beijing (>99 % and >60 %, respectively). These results broaden the understanding of NPF in urban atmospheres and stress the necessity of including the effects of coagulation scavenging and cluster stability in simulating SA–DMA nucleation in 3-D simulations. Representing these processes is thus likely to improve model performance in particle source apportionment and quantification of aerosol effects on air quality, human health, and climate.

Li, Yuyang↗
DOE OSTI2023

Collaborative Research: Effects of the magnetic field shear and flow shear on the kinetic physics and particle acceleration in relativistic magnetic reconnection (Final Report)

Magnetic reconnection is a fundamental plasma process that allows rapid changes of magnetic field topology and the conversion of magnetic energy into plasma kinetic energy. There has been a strong surge of interest in relativistic reconnection over the past few years in plasma astrophysics, but the rich physics of collisionless reconnection and its associated particle acceleration in the relativistic regime remain less studied compared to the non-relativistic counterparts. Magnetic reconnection in a realistic system is often accompanied with the magnetic field shear and shear flows. This setting is more general and likely the more common situation where most reconnection takes place. Within the past few decades, researchers had made significant progress in understanding how magnetic reconnection works under these conditions in the non-relativistic regime. However, how the effect of special relativity, among other effects, influences the dynamics of reconnection in the strongly magnetized astrophysical plasmas under these conditions is largely unknown. Our proposed research is to use fully kinetic simulations to understand kinetic physics and particle acceleration in relativistic magnetic reconnection in more realistic configurations and physical conditions. The primary goal of this project is to identify the fundamental effects caused by special relativity under the presence of field shear and flow shear.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Machine-Learned Force Field for Molecular Dynamics Simulations of Nonequilibrium Ammonia Synthesis on Iron Catalysts

Ammonia (NH 3 ) is one of the most important industrial chemicals. The conventional NH 3 synthesis method-the Haber–Bosch process-converts atmospheric nitrogen (N 2 ) into NH 3 using H 2 with an iron (Fe) catalyst. However, this process requires high pressures (100–200 atm) and temperatures (700–800 K) near thermal equilibrium. Recently, Fe-based nanocatalysts have been reported to produce promising NH 3 yields under atmospheric pressures and temperature-modulated nonequilibrium conditions. Understanding the mechanism of nonequilibrium catalysis with programmed temperature variation could help to optimize this fully electrified and less energy-intensive process. Although reactive molecular dynamics (RMD) simulations can be a useful tool to model nonequilibrium catalytic processes, they require the development of accurate force fields (i.e., interatomic potentials). Here, we present a machine-learned (ML) force field within the Deep Potential MD (DPMD) framework, trained using periodic density functional theory (DFT) calculations, to model NH 3 synthesis on Fe catalysts with various surface adsorbates such as *N, *H, *N 2 , *H 2 , *NH, *NH 2 , and *NH 3 . Here, we generated the DFT data from static models of elementary reactions on the most stable (110) surface of body-centered cubic Fe, which then were augmented by data from constant number of particles–volume–temperature (NVT) DFT-MD trajectories at various temperatures. Finally, we utilized the fully optimized ML force field to investigate reaction dynamics at an Fe(110) surface at linearly increasing temperatures using NVT-DPMD simulations. Our simulations indicate that pulsed temperature ramping could prove favorable for NH3 synthesis. For example, we conducted ramping under multiple sets of conditions: (i) from 900 to 1200 K over periods of 0.1–0.3 ns for Fe surfaces precovered with N or NH along with H; and (ii) from 300 to 600 K over 0.1–0.3 ns for Fe surfaces precovered with NH 3 . While our simulations so far are limited to short time scales (very rapid heating), these observations shed light on the mechanism of the high NH 3 synthesis rate achieved in a novel temperature-modulated nonequilibrium catalytic reactor using pulsed heating and cooling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗