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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electronic Structure and Bonding of US, SUO, and US 2

Anion photoelectron spectra of US – and US 2 – were recorded using the third (355 nm) and fourth (266 nm) harmonics of an Nd:YAG laser, which yielded vertical detachment energies (VDEs) of 1.71 and 2.02 eV, respectively. The experimental results are supported by extensive relativistic ab initio calculations, primarily at the coupled cluster level of theory, with systematic sequences of correlation consistent basis sets. Calculations include the closely related SUO and SUO – molecules, as well as the oxide congeners UO/UO – and UO 2 /UO 2 – which are well-known experimentally and provide benchmark systems for the sulfide calculations. Adiabatic electron detachment energies (ADEs) are computed for UO – , UO 2 – , US – , SUO – , and US 2 – using the Feller–Peterson–Dixon (FPD) composite approach. Additionally, ADEs are determined for UO – and US – using a spinor-based coupled cluster approach where spin–orbit coupling is included at the orbital level. VDEs are derived from the ab initio results from Franck–Condon simulations of the photoelectron spectra.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Predicting Atomistic Transitions with Transformers

Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely computationally intensive. Even with large-scale, accelerated material simulations, the computational cost constrains the applicable domain in practice. Machine learning models, with the potential to learn the complex emergent behaviors governing atomistic transitions as a fast surrogate model, have great promise to predict transitions with a vastly reduced computational cost. Here, we demonstrate how transformers can be trained to predict atomistic transitions in nano-clusters. We show how we evaluate physical validity of the predictions and how a multitude of additional, different microstates can be generated by slightly varying the data provided to the model.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Scalable molecular dynamics on CPU and GPU architectures with NAMD

NAMD is a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands of cores, as well as on inexpensive commodity clusters commonly found in academic environments. It is written in C++ and leans on Charm++ parallel objects for optimal performance on low-latency architectures. NAMD is a versatile, multipurpose code that gathers state-of-the-art algorithms to carry out simulations in apt thermodynamic ensembles, using the widely popular CHARMM, AMBER, OPLS, and GROMOS biomolecular force fields. Here, we review the main features of NAMD that allow both equilibrium and enhanced-sampling molecular dynamics simulations with numerical efficiency. We describe the underlying concepts utilized by NAMD and their implementation, most notably for handling long-range electrostatics; controlling the temperature, pressure, and pH; applying external potentials on tailored grids; leveraging massively parallel resources in multiple-copy simulations; and hybrid quantum-mechanical/molecular-mechanical descriptions. We detail the variety of options offered by NAMD for enhanced-sampling simulations aimed at determining free-energy differences of either alchemical or geometrical transformations and outline their applicability to specific problems. Last, we discuss the roadmap for the development of NAMD and our current efforts toward achieving optimal performance on GPU-based architectures, for pushing back the limitations that have prevented biologically realistic billion-atom objects to be fruitfully simulated, and for making large-scale simulations less expensive and easier to set up, run, and analyze. NAMD is distributed free of charge with its source code at www.ks.uiuc.edu.

high-performance computing↗
NASA NTRS2011

The Cosmic-Ray and Gas Content of the Cygnus Region as Measured in Gamma Rays by the Fermi Large Area Telescope

Context. The Cygnus region hosts a giant molecular-cloud complex which actively forms massive stars. Interactions of cosmic rays with interstellar gas and radiation fields make it shine at y-ray energies. Several gamma-ray pulsars and other energetic sources are seen in this direction. Aims. In this paper we analyse the gamma-ray emission measured by the Fermi Large Area Telescope in the energy range from 100 Me V to 100 Ge V in order to probe the gas and cosmic-ray content over the scale of the whole Cygnus complex. The gamma-ray emission on the scale of the central massive stellar clusters and from individual sources is addressed elsewhere. Methods. The signal from bright pulsars is largely reduced by selecting photons in their off-pulse phase intervals. We compare the diffuse gamma-ray emission with interstellar gas maps derived from radio/mm-wave lines and visual extinction data. and a global model of the region, including other pulsars and gamma-ray sources, is sought. Results. The integral H I emissivity above 100 MeV averaged over the whole Cygnus complex amounts to 12.06 +/- 0.11 (stat.) (+0.15 -0.84) (syst.J] x 10(exp -26) photons /s / sr / H-atom, where the systematic error is dominated by the uncertainty on the H I opacity to calculate its column densities. The integral emissivity and its spectral energy distribution are both consistent within the systematics with LAT measurements in the interstellar space near the solar system. The average X(sub co) N(H2)/W(sub co) ratio is found to be [1.68 +/- 0.05 (stat.) (H I opacity)] x 1020 molecules cm-2 (K km/s /r, consistent with other LAT measurements in the Local Arm. We detect significant gamma-ray emission from dark neutral gas for a mass corresponding to approx 40% of that traced by CO. The total interstellar mass in the Cygnus complex inferred from its gamma-ray emission amounts to 8(+5 -1) x 10(exp 6) Solar M at a distance of 1.4 kpc. Conclusions. Despite the conspicuous star formation activity and large masses of the interstellar clouds, the cosmic-ray population in the Cygnus complex averaged over a few hundred parsecs is similar to that of the local interstellar space.

Ackermann, M.↗
DOE OSTI2020

Laser spectroscopy of indium Rydberg atom bunches by electric field ionization

This work reports on the application of a novel electric field-ionization setup for high-resolution laser spectroscopy measurements on bunched fast atomic beams in a collinear geometry. In combination with multi-step resonant excitation to Rydberg states using pulsed lasers, the field ionization technique demonstrates increased sensitivity for isotope separation and measurement of atomic parameters over previous non-resonant laser ionization methods. The setup was tested at the Collinear Resonance Ionization Spectroscopy experiment at ISOLDE-CERN to perform high-resolution measurements of transitions in the indium atom from the 5s 2 5d 2 D 5/2 and 5s 2 5d 2 D 3/2 states to 5s 2 np 2 P and 5s 2 nf 2 F Rydberg states, up to a principal quantum number of n=72 . The extracted Rydberg level energies were used to re-evaluate the ionization potential of the indium atom to be 46,670.107(4)cm -1 . The nuclear magnetic dipole and nuclear electric quadrupole hyperfine structure constants and level isotope shifts of the 5s 2 5d 2 D 5/2 and 5s 2 5d 2 D 3/2 states were determined for 113,115 In. The results are compared to calculations using relativistic coupled-cluster theory. A good agreement is found with the ionization potential and isotope shifts, while disagreement of hyperfine structure constants indicates an increased importance of electron correlations in these excited atomic states. With the aim of further increasing the detection sensitivity for measurements on exotic isotopes, a systematic study of the field-ionization arrangement implemented in the work was performed at the same time and an improved design was simulated and is presented. The improved design offers increased background suppression independent of the distance from field ionization to ion detection.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Solid solutions limited by grain-boundary solute clustering in ultrafine-grained alloys

Immiscible Ag-Cu alloys exhibit complex behavior due to varying Cu solid solubilities reported under equilibrium and metastable conditions. In ultrafine-grained alloys, these limits are further complicated by a high fraction of grain boundaries, where solute atoms tend to segregate and, in some cases, form clusters. Here, this study investigates the influence of Cu solute segregation and clustering on solid-solution limits in ultrafine-grained Ag-Cu alloys synthesized by magnetron sputtering with varying Cu content. X-ray diffraction peak shifts reveal a solid-solution concentration plateau for Cu contents from 4.9 to 11.7 at %, in contrast to the peak shifts predicted by density-functional theory for Ag-Cu alloys. Scanning transmission electron microscopy further reveals limited solid solubility and the formation of numerous Cu-rich clusters at grain boundaries. Atomistic simulations demonstrate that such limited solubility does not arise from grain boundary segregation alone, but only when strong solute-solute interactions promote the formation of grain-boundary Cu solute clusters.

Density-functional theory↗
DOE OSTI2024

Cu site differentiation in tetracopper(I) sulfide clusters enables biomimetic N 2 O reduction

Copper clusters feature prominently in both metalloenzymes and synthetic nanoclusters that mediate catalytic redox transformations of gaseous small molecules. Such reactions are critical to biological energy conversion and are expected to be crucial parts of renewable energy economies. However, the precise roles of individual metal atoms within clusters are difficult to elucidate, particularly for cluster systems that are dynamic under operating conditions. Here, we present a metal site-specific analysis of synthetic Cu 4 (μ 4 -S) clusters that mimic the Cu Z active site of the nitrous oxide reductase enzyme. Leveraging the ability to obtain structural snapshots of both inactive and active forms of the synthetic model system, we analyzed both states using resonant X-ray diffraction anomalous fine structure (DAFS), a technique that enables X-ray absorption profiles of individual metal sites within a cluster to be extracted independently. Using DAFS, we found that a change in cluster geometry between the inactive and active states is correlated to Cu site differentiation that is presumably required for efficient activation of N 2 O gas. More precisely, we hypothesize that the Cu δ+ ∙∙∙Cu δ- pairs produced upon site differentiation are poised for N 2 O activation, as supported by computational modeling. These results provide an unprecedented level of detail on the roles of individual metal sites within the synthetic cluster system and how those roles interplay with cluster geometry to impact the reactivity function. We expect this fundamental knowledge to inform understanding of metal clusters in settings ranging from (bio)molecular to nanocluster to extended solid systems involved in energy conversion.

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

Theoretical study of the HCS + –H 2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sections

An accurate ground-state intermolecular potential energy surface (PES) was calculated for the HCS + –H 2 complex. The surface was constructed from 3023 ab initio energies, computed with explicitly correlated coupled-cluster theory, CCSD(T)-F12b, with extrapolation to the complete basis set limit (VTZ-F12/VQZ-F12). The new 4D PES was used to compute rovibrational energies, rota- tional constants, and close-coupling quantum scattering calculations at low collision energies. A symmetry-adapted Lanczos algorithm was used to variationally compute the low-lying rovibrational bound states. Rotational constants for states of two isomers were determined from the energy levels and reported in hopes of motivating experiments. The rotationally inelastic state-to-state cross sections of HCS + by collision with para- and ortho-H 2 were computed and compared, and trends and propensities are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Influence of Polymorphs and Local Defect Structures on NMR Parameters of Graphite Fluorides

In this study, the role of local molecular structure on calculated 13 C and 19 F NMR chemical shifts for graphite fluoride materials was explored by using gauge-including projector augmented wave (GIPAW) computational methods for different periodic crystal polymorphs and density functional theory (DFT) gauge-including atomic orbital (GIAO) computational methods for individual graphite fluoride platelets, i.e., fluorinated graphene (FG). The impact of stacking sequences, d -spacing, and ring conformations on fully fluorinated graphite fluoride structures was investigated. A range of different defects including Stone–Wales, F and C vacancies, void formation, and F inversion were also evaluated using FG structures. These calculations show that distinct chemical shift signatures exist for many of these polymorphs and defects, therefore providing a basis for spectral assignment and development of models describing the mean local CF structure in disordered graphite fluoride materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Bayesian prior construction for uncertainty quantification in first-principles statistical mechanics

First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrogate models to calculate energies within Monte Carlo or molecular dynamics simulations. Inexpensive surrogates such as cluster expansions enable otherwise intractable calculations by interpolating data from higher accuracy methods, such as Density Functional Theory (DFT). Surrogate models introduce uncertainty into downstream calculations, in addition to any uncertainty inherent to DFT calculations. Bayesian frameworks address this by quantifying uncertainty and incorporating expert knowledge through priors. However, constructing effective priors remains challenging. This work introduces and describes practical strategies for building Bayesian cluster expansions, focusing on basis truncation, hyperparameter selection, and ground state replication. We analyze multiple basis truncation schemes, compare cross-validation to the evidence-approximation for hyperparameter optimization, and provide methods to find and enforce ground-state-preserving models through priors. Additionally, we compare the uncertainties between different approximations to DFT (LDA, PBE, SCAN) against the uncertainty introduced with the use of cluster expansion surrogate models. These approaches are demonstrated on the BCC Li x Mg 1-x and Li x Al 1-x alloys, which are both of interest for solid-state Li batteries. Our results provide guidelines for constructing and utilizing Bayesian cluster expansions, thereby improving the transparency of materials modeling. Furthermore, the approaches and insights developed in this work can be transferred to a wide range of cluster expansion surrogate models, including the atomic cluster expansion and related machine-learned interatomic potential architectures.

Alloy theory↗
DOE OSTI2024

The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces

Here, this paper evaluates the accuracy of the Hermitian form of the downfolding procedure using the double unitary coupled cluster (DUCC) ansatz on the benchmark systems of linear chains of hydrogen atoms, H6 and H8. The computational infrastructure employs the occupation-number-representation codes to construct the matrix representation of arbitrary second-quantized operators, allowing for the exact representation of exponentials of various operators. The tests demonstrate that external amplitudes from standard single-reference coupled cluster methods that sufficiently describe external (out-of-active-space) correlations reliably parameterize the Hermitian downfolded effective Hamiltonians in the DUCC formalism. The results show that this approach can overcome the problems associated with losing the variational character of corresponding energies in the corresponding SR-CC theories.

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

Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality

Copper oxide nanoclusters have a wide range of catalytic applications, such as the selective oxidation of hydrocarbons. O 2 binding to the catalyst, activation, and release upon reagent oxidation are key events in these catalytic chemistries. Furthermore, these events are expected to be accompanied by significant structural changes of the Cu clusters, because O atoms integrate into the cluster, rather than bind to its surface. Topping the complexity of the problem, partially oxidized Cu clusters are known to exhibit strong fluxionality and feature diverse and interconverting structures and oxygen contents in conditions of oxidative dehydrogenation (ODH). Hence, a significant dynamic coupling between the “hot” O 2 molecule impacting the cluster at reaction temperatures and the cluster fluxionality can be expected. In this work, we focus on the dynamics of dioxygen integration into a partially oxidized Cu cluster supported on hydroxylated amorphous alumina–a system recently reported to be an exceptionally selective catalyst for cyclohexane ODH with very little CO produced, whose mechanistic underpinnings are of utmost interest. The statistics over a swarm of adsorption and scattering trajectories where O 2 hits various sites on the cluster at reaction temperature shows that the O 2 binding does not only follow the minimal energy paths. O 2 also rarely integrates into the cluster in a single step and instead first binds to a single Cu atom via either an η 1 -O 2 or an η 2 -O 2 mode. Surprisingly, this step often has a higher barrier than the subsequent O 2 integration and dissociation, which in turn take multiple steps and complete the oxidation process. Dynamic trajectories starting from the key transition state of integration of the adsorbed O 2 can also lead to different intermediate structures during or right after the dissociation, due to the energy released from the transition state and the thermal intracluster effects. From these activated O 2 chemisorbed structures, O 2 dissociation occurs with moderate barriers (~0.5 eV), producing multiple final oxidized Cu 4 O 4 states. Hence, a diversity of reaction profiles for the attack of supported Cu cluster by O 2 emerges due to the dynamic effects, with implications for mechanisms, kinetic models, and catalyst design principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Extended x-ray emission times of clusters in intense x-ray pulses

Novel experimental spectroscopic and imaging techniques have been developed to exploit x-ray free-electron laser (XFEL) for studying structure and dynamic of non-periodic entities at atomic spatial resolution and femtosecond timescales.Recently, intensity correlation of x-ray fluorescence, based on the principle introduced by Hanbury Brown and Twiss [R. Hanbury Brown and R. Q. Twiss, Nature (London) 177, 27 (1956)], has been proposed for high-resolution imaging of a three-dimensional arrangement of atoms. To explore the applicability of this fluorescence approach, we theoretically investigate fluorescence dynamics of nonperiodic systems subject to x-ray free electron laser (XFEL) pulses over a range of fluences from the linear to nonlinear x-ray absorption regimes as a function of system size, from a single atom to a cluster of 149 171 atoms. Fluorescence dynamics in the nonlinear x-ray regime differs from that in the weak x-ray field in that intense x-ray pulses interrupt the fluorescence dynamics by multiphoton absorption creating a dense electron environment within the sample on a femtosecond timescale. In large systems, the presence of both recombination and photoionization pathways gives rise to an enhanced Kα and Kα h emission yield and an extended emission time beyond the lifetime of the core-excited states. Our analysis suggests that, in an intense x-ray pulse, the Kα h emission line can be a good candidate for fluorescence imaging as it has a higher yield and an emission time that is short relative to the x-ray-induced lattice distortion time.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Sulfur-Ligated [2Fe-2C] Clusters as Synthetic Model Systems for Nitrogenase

Metal clusters featuring carbon and sulfur donors have coordination environments comparable to the active site of nitrogenase enzymes. Here, we report a series of di-iron clusters supported by the dianionic yldiide ligands, in which the Fe sites are bridged by two μ 2 -C atoms and four pendant S donors. The [L 2 Fe 2 ] (L = {[Ph 2 P(S)] 2 C} 2– ) cluster is isolable in two oxidation levels, all-ferrous Fe 2 II and mixed-valence Fe II Fe III . The mixed-valence cluster displays two peaks in the Mössbauer spectra, indicating slow electron transfer between the two sites. The addition of the Lewis base 4-dimethylaminopyridine to the Fe2 II cluster results in coordination with only one of the two Fe sites, even in the presence of an excess base. Conversely, the cluster reacts with 8 equiv of isocyanide t BuNC to give a monometallic complex featuring a new C–C bond between the ligand backbone and the isocyanide. The electronic structure descriptions of these complexes are further supported by X-ray absorption and resonant X-ray emission spectroscopies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A continuous symmetry breaking measure for finite clusters using Jensen-Shannon divergence

A quantitative measure of symmetry breaking is introduced that allows the quantification of which symmetries are most strongly broken due to the introduction of some kind of defect in a perfect structure. The method uses a statistical approach based on the Jensen-Shannon divergence. The measure is calculated by comparing the transformed atomic density function with its original. Software code is presented that carries the calculations out numerically using Monte Carlo methods. The behavior of this symmetry breaking measure is tested for various cases including finite size crystallites (where the surfaces break the crystallographic symmetry), atomic displacements from high symmetry positions, and collective motions of atoms due to rotations of rigid octahedra. Finally, the approach provides a powerful tool for assessing local symmetry breaking and offers new insights that can help researchers understand how different structural distortions affect different symmetry operations.

atomic & molecular structure↗
DOE OSTI2021

Toward Quantum Confinement in Graphitic Carbon Nitride-Based Polymeric Monolayers

raphitic carbon nitride (g-C 3 N 4 ) has garnered much attention due to its potential as an efficient metal-free photocatalyst. This study examines the evolution of properties in zero-dimensional quantum dots up to sizable clusters that mimic extended g-C 3 N 4 monolayers. We employ density functional theory to investigate systematically the structural, electronic, and optical properties of the g-C 3 N 4 -based melamine and heptazine building blocks using a “bottom-up” construction of polymeric monolayers. The results from our computations indicate that the melamine- and heptazine-based polymeric g-C 3 N 4 systems must be reduced to at least 2.74 and 4.00 nm, respectively, to observe an increase of its optical gap with a size reduction. The present study also examines the nature of the electronic transitions exhibited by g-C 3 N 4 -based monolayers through full natural transition orbital and density of state analyses. Furthermore, the most promising sites for water splitting and subsequent chemical doping studies are identified, which generally correspond to the nitrogen and carbon atoms, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

The Diversity of Refractory Organic Material in Comets

Organic matter exists in comets (most notably in 81P/Wild 2 [Stardust], 67P/Churyomov- Gerasimenko (67P/C-G) [Rosetta], chondritic porous IDPS, and UCAMMs) and in primitive carbonaceous chondrites that likely retain some chemistry that reflects an origin in the prenatal cold molecular cloud (Alexander+2017). Heavy isotopic enrichments, 15N/14N and possibly D/H, signify preserved molecular cloud organics. In the cold outer disk, if grains are lofted above the disk mid-plane then organics likely experience significant UV processing (Ciesla+2012). In remote sensing of comet comae, organics in the dust are considered refractory or semirefractory. Semi-refractory organics have limited comae lifetimes and produce distributed sources of molecules (H2CO and CO). Rosetta's close passes of 67P/C-G's nucleus (10-15 km) reveals a distributed source of glycine, methyl amine and ethylamine (Altwegg+2016). Cometary samples and primitive meteorites have two types of organic matter: (1) acid-insoluble organic matter (IOM), which is a macromolecular polymer with a mixture of aromatic and aliphatic moieties, and (2) labile, soluble organics, which includes the amino acids, such as glycine (Stardust, Elsila+2009). Meteoritic IOM is robust, withstanding experimental temperatures of 1200 K (Dobrica+2011, Cody+2008). Nanoglobules are a type of IOM; they have a distinct physical structure, but often share the same chemistry as the other IOM from the same meteorite. Moderate-sized PAHs (20 C-atoms) are detected in Stardust samples (Clemett+2010). Refractory organic IOM is ubiquitous yet has a great diversity of abundances between cometary samples. IOM is in primitive chondrites, 67P/C-G (Rosetta), 81P/Wild 2 (Stardust), 1P/Halley, 26P/Grigg-Skjellerup, UCAMMs, anhydrous IDPs, and in chondritic porous IDPs (CP IDPs) and larger cluster IDPs (e.g., Fray+2016, Fomenkova+94, Busemann+ 09, Dobrica+2011, Dobrica+2012). 81P's refractory organic matter is of two types (De Gregorio+2011): nanoglobules of highly aromatic refractory organic matter and polyaromatic carbonyl-containing organic matter, which is similar to IOM in primitive meteorites and IDPs. Fray+2017 estimate that 50% of carbon in 67P/C-G is in IOM. 67P/C-G's organics appear to lack the soluble organic matter, aliphatic carbon, amino acids, and PAHs (Fray+2016). Other notable aspects of the diversity in IOM in cometary samples are the ranges of atomic ratios of N/C, O/C, and H/C, and the range of isotopic enrichments of 15N/14N and D/H. Aqueous and thermal processing on asteroids changes the balance of soluble to insoluble organics, and may be important for diversifying the range of OM delivered to Earth.

Wooden, Diane↗