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NASA NTRS2005

Nanotechnology Presentation Agenda

Working at the atomic, molecular and supra-molecular levels, in the length scale of approximately 1 - 100 nm range, in order to understand, create and use materials, devices and systems with fundamentally new properties and functions because of their small structure. NNI definition encourages new contributions that were not possible.before. Novel phenomena, properties and functions at nanoscale,which are non scalable outside of the nm domain. The ability to measure / control / manipulate matter at the nanoscale in order to change those properties and functions. Integration along length scales, and fields of application.

Source record↗

NASA NTRS1992

Hydrogen molecules and chains in a superstrong magnetic field

The electronic structures of hydrogen polymolecules H(n) (n = 2,3,4,...) is studied in a superstrong magnetic field (B greater than about 10 exp 12 G) typically found on the surface of a neutron star. Simple analytical scaling relations for several limiting cases (e.g., large n, high B field) are derived. The binding energies of H(n) molecules are numerically calculated for various magnetic-field strengths. For a given magnetic-field strength, the binding energy per atom in the H(n) molecules is found to approach a constant value as n increases. For typical field strengths of interest, energy saturation is essentially achieved once n exceeds 3 to 4. Also considered is the structure of negative H ions in a high magnetic field. For B about 10 exp 12 G, the dissociation energy of an atom in a hydrogen chain and the ionization potential of H(-) are smaller than the ionization potential of neutral atomic hydrogen.

Lai, Dong↗

NASA NTRS2019

High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application

This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.

Yamakov, Vesselin I.↗

NASA NTRS1994

An Einstein survey of the 1 keV soft X-ray background in the Galactic plane

We have analyzed 56 Einstein Observatory Imaging Proportional Counter (IPC) observations within +/- 3 deg of the Galactic plane in order to determine the low-latitude soft X-ray background flux in the 0.56-1.73 keV band. Any detected X-ray point source which fell within our regions of study was removed from the image, enabling us to present maps of the background flux as a function of Galactic latitude along 18 meridians. These maps reveal considerable structure to the background in the Galactic plane on an angular scale of approximately 1 deg. Our results are compared with those of an earlier study of the 1 keV X-ray background along l = 25 deg by Kahn & Caillault. The double-peaked structure they found is not discernible in our results, possibly because of the presence of solar backscattered flux in their data. A model which takes into account contributions to the background by extragalactic and stellar sources, the distribution of both atomic and molecular absorbing material with the Galaxy, the energy dependence of the cross section for absorption of X-rays, and the energy dependence of the detector has been constructed and fitted to these new data to derive constraints on the scale height, temperature, and volume emissivity of the unaccounted-for X-ray-emitting material. The results of this model along l = 25 deg are roughly similar to those of the model of Kahn & Caillault along the same meridian.

Stanford, John M.↗

NASA NTRS2002

Effects of Structural Deformation and Tube Chirality on Electronic Conductance of Carbon Nanotubes

A combination of large scale classical force-field (UFF), density functional theory (DFT), and tight-binding Green's function transport calculations is used to study the electronic properties of carbon nanotubes under the twist, bending, and atomic force microscope (AFM)-tip deformation. We found that in agreement with experiment a significant change in electronic conductance can be induced by AFM-tip deformation of metallic zigzag tubes and by twist deformation of armchair tubes. The effect is explained in terms of bandstructure change under deformation.

Svizhenko, Alexei↗

NASA NTRS2002

Surface Composition of NiPd Alloys

Surface segregation in Ni-Pd alloys has been studied using the BFS method for alloys. Not only does the method predict an oscillatory segregation profile but it also indicates that the number of Pd-enriched surface planes can vary as a function of orientation. The segregation profiles were computed as a function of temperature, crystal face, and composition. Pd enrichment of the first layer is observed in (111) and (100) surfaces, and enrichment of the top two layers occurs for (110) surfaces. In all cases, the segregation profile shows oscillations that are actually related to weak ordering tendencies in the bulk. An atom-by-atom analysis was performed to identify the competing mechanisms leading to the observed surface behaviors. Large-scale atomistic simulations were also performed to investigate the temperature dependence of the segregation profiles as well as for analysis of the bulk structures. Finally, the observed surface behaviors are discussed in relation to the bulk phase structure of Ni-Pd alloys, which exhibit a tendency to weakly order.

Noebe, Ronald D.↗

NASA NTRS1983

Some spectral plasma diagnostics for prominences and structures in the middle chromosphere

The present investigation is concerned with the statistical equilibrium of the low-lying levels of Na, Sr(+), and Ba(+) under conditions appropriate to structures just above the solar surface. The solar and atomic data required for this objective are largely available with an adequate precision. However, the metastable (2)D term photoionization cross sections had to be calculated. In the calculations a variant of the scaled Thomas-Fermy method suggested by Kahler (1971) was used. The Na and Sr(+) resonance lines are readily measurable in ordinary prominences. The Ba(+) are weak. It is shown that the ratio of Na to Sr(+) resonance-line integrated intensities provides a useful and sensitive electron-density diagnostic for prominences, yielding values in the neighborhood of 10 to the 11th per cu cm. The statistical equilibrium solutions are applied to an analysis of data from the flash spectrum at eclipse.

Landman, D. A.↗

NASA NTRS2004

Pickup Ion Velocity Distributions at Titan: Effects of Spatial Gradients

The principle source of pickup ions at Titan is its neutral exosphere, extending well above the ionopause into the magnetosphere of Saturn or the solar wind, depending on the moon's orbital position. Thermal and nonthermal processes in the thermosphere generate the distribution of neutral atoms and molecules in the exosphere. The combination of these processes and the range of mass numbers, 1 to over 28, contribute to an exospheric source structure that produces pickup ions with gyroradii that are much larger or smaller than the corresponding scale heights of their neutral sources. The resulting phase space distributions are dependent on the spatial structure of the exosphere as well as that of the magnetic field and background plasma. When the pickup ion gyroradius is less than the source gas scale height, the pickup ion velocity distribution is characterized by a sharp cutoff near the maximum speed, which is twice that of the ambient plasma times the sine of the angle between the magnetic field and the flow velocity. This was the case for pickup H(sup +) ions identified during the Voyager 1 flyby. In contrast, as the gyroradius becomes much larger than the scale height, the peak of the velocity distribution in the source region recedes from the maximum speed. Iri addition, the amplitude of the distribution near the maximum speed decreases. These more beam like distributions of heavy ions were not observed from Voyager 1 , but should be observable by more sensitive instruments on future spacecraft, including Cassini. The finite gyroradius effects in the pickup ion velocity distributions are studied by including in the analysis the possible range of spatial structures in the neutral exosphere and background plasma.

Hartle, R. E.↗

NASA NTRS2021

Atoms to Aircraft to Spacecraft

The next generation of aerospace systems requires materials and structures that combine high performance at high utilization in short missions with the possibility of high rate production, without excessive non-recurring cost, to allow for rate flexibility and shorter structural life cycles. The development of materials and structures that offer this flexibility in rate without negatively influencing performance and economic viability will require a matching and overlapping experimental and computational design approach. The objective is to go from Atom to Airframe to Spaceframe for thermoplastic unidirectional tape based fastener-free assemblies. Thermoplastic composites are chosen as the focus because these materials allow for reversible fusion bonding in every stage of their life cycle after synthesis. Our strategy is to combine multi-scale computational approaches with multi-scale experimental activities to develop an understanding of and capabilities to manufacture custom unidirectional thermoplastic tape. This tape will be the basis for our high-rate multiple-technology manufacturing approach validated by the production of two representative demonstrators for urban air mobility vehicle structures. The multi-disciplinary team will work in an integrated manner to effectively combine computational approaches with experimental approaches at each stage of characteristic manufacturing flows. The team aims for tools and technology to quantify the thermo-rheological aspects of unidirectional tape-based production and assembly of aerospace quality thermoplastic components as well as for validated tools for unidirectional tape-based thermoplastic preform and part design and manufacture. The work will be used to design and build two demonstration structural parts characteristic for urban air mobility vehicles.

Paul Ziehl↗

NASA NTRS2005

Making Macroscopic Assemblies of Aligned Carbon Nanotubes

A method of aligning and assembling single-wall carbon nanotubes (SWNTs) to fabricate macroscopic structures has been invented. The method entails suspending SWNTs in a fluid, orienting the SWNTs by use of a magnetic and/or electric field, and then removing the aligned SWNTs from suspension in such a way as to assemble them while maintaining the alignment. SWNTs are essentially tubular extensions of fullerene molecules. It is desirable to assemble aligned SWNTs into macroscopic structures because the common alignment of the SWNTs in such a structure makes it possible to exploit, on a macroscopic scale, the unique mechanical, chemical, and electrical properties that individual oriented SWNTs exhibit at the molecular level. Because of their small size and high electrical conductivity, carbon nanotubes, and especially SWNTs, are useful for making electrical connectors in integrated circuits. Carbon nanotubes can be used as antennas at optical frequencies, and as probes in scanning tunneling microscopes, atomic-force microscopes, and the like. Carbon nanotubes can be used with or instead of carbon black in tires. Carbon nanotubes are useful as supports for catalysts. Ropes of SWNTs are metallic and, as such, are potentially useful in some applications in which electrical conductors are needed - for example, they could be used as additives in formulating electrically conductive paints. Finally, macroscopic assemblies of aligned SWNTs can serve as templates for the growth of more and larger structures of the same type. The great variety of tubular fullerene molecules and of the structures that could be formed by assembling them in various ways precludes a complete description of the present method within the limits of this article. It must suffice to present a typical example of the use of one of many possible variants of the method to form a membrane comprising SWNTs aligned substantially parallel to each other in the membrane plane. The apparatus used in this variant of the method (see figure) includes a reservoir containing SWNTs dispersed in a suspending agent (for example, dimethylformamide) and a reservoir containing a suitable solvent (for example, water mixed with a surfactant). By use of either pressurized gas supplied from upstream or suction from downstream, the suspension of SWNTs and the solvent are forced to mix and flow into a tank. A filter inside the tank contains pores small enough to prevent the passage of most SWNTs, but large enough to allow the passage of molecules of the solvent and suspending agent. The filter is oriented perpendicular to the flow path. A magnetic field parallel to the plane of the filter is applied. The success of the method is based on the tendency of SWNTs to become aligned with their longitudinal axes parallel to an applied magnetic field. The alignment energy of an SWNT increases with the length of the SWNT and the magnetic-field strength. In order to obtain an acceptably small degree of statistical deviation of SWNTs of a given length from alignment with a magnetic field, one must make the field strong enough so that the thermal energy associated with rotation of an SWNT away from alignment is less than the alignment energy.

Smalley, Richard E.↗

NASA NTRS1992

Structural ceramics

This presentation gives a brief history of the field of materials sciences and goes on to expound the advantages of the fastest growing area in that field, namely ceramics. Since ceramics are moving to fill the demand for lighter, stronger, more corrosion resistant materials, advancements will rely more on processing and modeling from the atomic scale up which is made possible by advanced analytical, computer, and processing techniques. All information is presented in viewgraph format.

Craig, Douglas F.↗

NASA NTRSDate not supplied

Apatite Nanoresponse to Acidic Dissolution

Phosphorus uptake by plants and organisms is one of the most important life-sustaining processes occurring in the critical zone (CZ). Because 95% of Earth’s reserves is relatively immobile in the form of apatite, plants and organisms rely on molecular scale solubilization process to extract available P. As the world experiences a global P shortage, influencing food production, it becomes increasingly important to understand apatite dissolution. The detailed study of chemically weathered apatite surfaces at the μm to nm-scale is key to understanding P solubilization and uptake in the CZ, allowing for better crop management and efficient fertilization. Apatite weathering is generally viewed in terms of a pH-dependent process where protons weaken atomic bonds, this leading to the disintegration of the apatite structure. A general feature of apatite weathering in acid and near neutral pH conditions is an apparent non-stoichiometric dissolution characterized by [Ca/P]aq > 1.66 in both fluorapatites (FAP) and hydroxyapatites (HAP). This process leads to the formation of a surface altered layer (SAL) with a different composition from the bulk, which many have argued is a Ca-depleted “leached layer.” We investigated apatite weathering at the nanoscale using FIB-prepared TEM-foils. Our preliminary results based on laboratory-altered FAP at ambient T and pH 3 show the formation of amorphous SALs with a maximum thickness of ~10 nm. High resolution chemical mapping and profiling using STEM-EELS and STEM-EDXS indicate that the SALs are generally, but not always, depleted in Ca and enriched in P. These results provide an alternate view of the mechanism of apatite dissolution with stoichiometric breakdown of the apatite structure, followed by the reprecipitation of an amorphous surface layer depleted in Ca. This mechanism can be described in terms of coupled interfacial dissolution-reprecipitation (CIDR), which is increasingly viewed as a universal mechanism of silicate mineral and glass dissolution. Our observation that apatite may dissolve similarly to silicates implies not only that apatite weathering may be more complex than originally thought, but also that the CIDR mechanism may extend beyond silicates.

mineralogy↗

NASA NTRS1995

Solar wind ion composition and charge states

The solar wind, a highly tenuous plasma streaming from the Sun into interplanetary space at supersonic speed, is roughly composed of 95% hydrogen and 5% helium by number. All other, heavy elements contribute less than 0.1% by number and thus are truly test particles Nevertheless, these particles provide valuable information not present in the main components. We first discuss the importance of the heavy ions as tracers for processes in the solar atmosphere. Specifically, their relative abundances are found to be different in the solar wind as compared to the photosphere. This fractionation, which is best organized as a function of the first ionization time (FIT) of the elements under solar surface conditions, provides information on the structure of the chromosphere. where it is imparted on the partially ionized material by an atom-ion separation mechanism. Moreover, the charge states of the heavy ions can be used to infer the coronal temperature, since they are frozen-in near the altitude where the expansion time scale overcomes the ionization/recombination time scales. Next, we review the published values of ion abundances in the solar wind, concentrating on the recent results of the SWICS instrument on Ulysses. About 8 elements and more than 20 charge states can be routinely analyzed by this sensor. There is clear evidence that both the composition and the charge state distribution is significantly different in the fast solar wind from the south polar coronal hole, traversed by Ulysses in 1993/94, as compared to the solar wind normally encountered near the ecliptic plane. The fractionation between low- and high-FIT elements is reduced, and the charge states indicate a lower, more uniform coronal temperature in the hole. Finally, we discuss these results in the framework of existing theoretical models of the chromosphere and corona, attempting to identify differences between the low- and high-latitude regions of the solar atmosphere.

vonSteiger, R.↗

NASA NTRS1986

Development of composite tube protective coatings

Protective coatings for graphite/epoxy (Gr/Ep) tubular structures proposed for the Space Station are evaluated. The program was divided into four parts; System Definition, Coating Concept Selection and Evaluation, Scale-up and Assembly, and Reporting. System Definition involved defining the structural and environmental properties required of the Gr/Ep tubes. The prepreg and ply sequence selected was a P75S/934 (O2, + or - 20, O2)sub s layup which meets the various structural requirements of the Space Station. Coating Concept and Selection comprised the main emphasis of the effort. Concepts for protectively coating the Gr/Ep tubes included the use of metal foil and electroplating. The program results demonstrated that both phosphoric and chromic acid anodized Al foil provided adequate adhesion to the Gr/Ep tubes and stability of optical properties when subjected to atomic oxygen and thermal cycling representative of the LEO environment. SiO2/Al coatings sputtered onto Al foils also resulted in an excellent protective coating. The electroplated Ni possessed unacceptable adhesion loss to the Gr/Ep tubes during atomic oxygen testing. Scale-Up and Assembly involved fabricating and wrapping 8-ft-long by 2-in-diameter Gr/EP tubes with chromic acid anodized foil and delivering these tubes, along with representative Space Station erectable end fittings, to NASA LaRC.

Dursch, H.↗

NASA NTRS1993

The nature of the hydrogen tori of Titan and Triton

The nature of the hydrogen tori of Titan and Triton is examined. Critical time scales of the two tori are discussed. For the Titan torus, where atom-atom collisions are not important, the time scale for solar radiation pressure to act on the system is shown to be comparable to the hydrogen lifetime due to ionization and charge exchange losses by solar, magnetospheric, and solar wind processes. The solar radiation pressure then provides a mechanism which destroys the initial azimuthal symmetry of the hydrogen atom orbits about the planet and causes atom orbits to move inward and to collide with the planet on its dusk side. For Triton, the atom-atom collision time scale dominates all other time scales in the system. The evolution of the torus is then an inherently nonlinear problem that depends upon the collisional redistribution of atom-orbit velocities in the presence of a planetary gravitational force field. This nonlinear process introduces an expansion mechanism into the torus problem which dramatically alters its structure.

Smyth, William H.↗

NASA NTRS2003

Improved Process for Fabricating Carbon Nanotube Probes

An improved process has been developed for the efficient fabrication of carbon nanotube probes for use in atomic-force microscopes (AFMs) and nanomanipulators. Relative to prior nanotube tip production processes, this process offers advantages in alignment of the nanotube on the cantilever and stability of the nanotube's attachment. A procedure has also been developed at Ames that effectively sharpens the multiwalled nanotube, which improves the resolution of the multiwalled nanotube probes and, combined with the greater stability of multiwalled nanotube probes, increases the effective resolution of these probes, making them comparable in resolution to single-walled carbon nanotube probes. The robust attachment derived from this improved fabrication method and the natural strength and resiliency of the nanotube itself produces an AFM probe with an extremely long imaging lifetime. In a longevity test, a nanotube tip imaged a silicon nitride surface for 15 hours without measurable loss of resolution. In contrast, the resolution of conventional silicon probes noticeably begins to degrade within minutes. These carbon nanotube probes have many possible applications in the semiconductor industry, particularly as devices are approaching the nanometer scale and new atomic layer deposition techniques necessitate a higher resolution characterization technique. Previously at Ames, the use of nanotube probes has been demonstrated for imaging photoresist patterns with high aspect ratio. In addition, these tips have been used to analyze Mars simulant dust grains, extremophile protein crystals, and DNA structure.

Stevens, R.↗

NASA NTRSDate not supplied

A New Coordinated NanoSIMS, Transmission Electron Microscopy and Atom Probe Tomography Approach For the Characterization of Primitive Astromaterials

Presolar grains are remnants of evolved stellar systems preserved within primitive extraterrestrial materials. They are important for studying physical and chemical processing, and formation mechanisms occurring within the interstellar medium, Solar Nebula and their parent stellar environments [1]. Our recent work has shown coordinated nano-scale Secondary Ion Mass Spectrometry (NanoSIMS) and Atom Probe Tomography (APT) can show isotopic and chemical signatures at major to trace levels, morphological signatures, and regional contextual relationships [2,3]. Previous studies have shown Transmission Electron Microscopy (TEM) of Focus Ion Beam (FIB) TEM lamella, can provide localized contextual relationships, crystallographic information and chemical information [1]. Coordinating NanoSIMS, TEM, and APT could gain access to almost all contextual, structural and geochemical signatures within each presolar grain. However, this has proved challenging owing to the preparation requirements for TEM and APT. For example, studying specimen prepared as APT needles in TEM removes the local context, the higher degree of surface exposure can alter the chemistry of beam sensitive materials, and the shank angle of the needle can impact the quality of TEM diffraction images. We designed a new FIB method which takes a 100 nm thick FIB-TEM lamella and sandwiches it between two indium slices (5 μm x ~300 nm x 3 μm). The indium is melted onto the lamella surface using the electron beam (Fig 1). This process adds bulk to the lamella, making it more amenable to APT needle formation (Fig 2). Consequently, samples can be prepared per the optimal requirements for each technique improving data quality, acquisition stability, and access to the signatures and relationships summarised earlier. This technique can be used for measuring multiple phases across a TEM lamella and targeting an individual phase. For example, a presolar grain identified in NanoSIMS could be targeted, studied in TEM and then indium sandwiched with its precise location in the TEM lamella marked using a Pt button for preparation of an APT needle and atomic scale acquisition. [1] A. M. Davis (2014) Meteorites and cosmochemical processes, 1. [2] Nevill N. et al. (2023) LPSC, 54, #1707. [3] Nevill N. et al. (2023) LPSC, 54, #1714.

NanoSIMS↗

NASA NTRSDate not supplied

Simulation of Etch Pit Formation in DSMC Through Active Sites in Carbon Fiber Micro-Structures

Erosion of carbon due to oxidation does not occur uniformly but through localized etch pit formation because of active surface sites. In this work we demonstrate a newly developed capability to capture pitting of carbon fiber microstructures such as FiberForm, which is commonly used as the base material for NASA’s spacecraft ablative thermal protection systems (TPS). The simulations are performed at the meso-scale in order to capture the pit formation and growth using direct simulation Monte Carlo (DSMC), specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. Legacy and latest models both assume uniform reactivity of carbon surface sites with oxygen even at the meso-scale level. However, in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. The defective nature of these sites enhances their reactivity with atmospheric gases compared to the non-defective sites (2-3 orders of magnitude) and are termed as “active sites”. Thus, these sites tend to be the first to react and eventually get removed through the formation of gases such as CO, CO2, and CN. Their removal results in all the neighboring atoms becoming defective, thus leading to chain reaction of localized carbon removal and formation of etch pits. Capturing the formation of pits during the ablation simulation of carbon micro-structures is critical to predicting their structural failure. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various detailed surface reaction mechanisms. We have implemented the capability of a single surface having multiple site sets with different reactivities within this framework. We have used this feature to model the presence of active sites on carbon surfaces, whose reactivity is orders of magnitude higher than that of the passive sites due to the presence of defects. The active site fraction is a property of surface elements within SPARTA and is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we can capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗