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At least 127 records · Page 7

Heavy-ion fragmentation studies in thick water absorbers

Proposed long-term space missions could expose crewmembers to significant fluxes of galactic cosmic radiation (GCR) particles and secondary particles created from nuclear collisions. An assessment of radiobiological risks is dependent upon an accurate description of the charged-particle radiation field inside the human body. As shield thickness increases and the incident ions are slowed, the production of secondary particles contributes an increasingly significant fraction of the total dose until eventually secondary particles become more important than the primary particles. The nuclear mean free path of the GCR ions (which usually have nuclear charge between 1 (protons) and 26 (iron), both inclusive) are comparable with thicknesses typical of spacecraft structures and the human body. Collisions in these media will create projectile and target fragments with charge less than that of the primary particle, and each interaction event can have a multiplicity of more than one emerging interaction product. Projectile fragments usually continue on with very nearly the velocity of the primary ion (the so-called straightahead approximation). Having sufficient energy, the fragments may collide with atomic nuclei in thick shields and create a second generation of fragments, and so on. Target fragments are emitted from a struck nucleus, usually with much lower energy than projectile fragments and nearly isotropically in the rest frame of the absorbing medium. The resulting spectrum of particles and their energy loss rates will be very different from that in the unshielded environment, will determine the radiobiological impact on exposed living tissues -- whether in space or in ground-based radiobiology experiments -- and will play an important role in radiation effects on microelectronics.

Shavers, M. R.↗

Structural Damage Prediction and Analysis for Hypervelocity Impact: Properties of Largest Fragment Produced by Hypervelocity Impact of Aluminum Spheres with Thin Aluminum Sheets

Results of a series of hypervelocity impact tests are presented. In these tests, 1.275-g, 9.53-mm-diameter, 2017-T4 aluminum spheres were fired at normal incidence at eight thicknesses of 6061-T6 aluminum sheet. Bumper thickness to projectile diameter (t/D) ratio ranged from 0.026 to 0.424. Nominal impact velocity was 6.7 km/s. Results of five tests using 6.35, 9.53, and 12.70-mm-diameter aluminum spheres and other aluminum alloy bumpers are also given. A large chunky fragment of projectile was observed at the center of the debris clouds produced by the impacts. The equivalent diameter of this large fragment ranged from 5.5 mm for the lowest t/D ratio to a minimum of 0.6 mm for the case where maximum breakup of the projectile occurred (t/D approximately 0.2 to 0.3). When the t/D ratio was 0.42, numerous large flaky fragments were evenly distributed in the external bubble of bumper debris. Velocity of the large central fragments decreased continuously with increasing t/D ratio, ranging from about 99 percent to less than 80 percent of the impact velocity. The change in the velocity of small fragments spalling from the rear of the projectile was used to obtain a relationship showing a linear increase in the size of the central projectile fragment with decrease in the shock-induced stress in the projectile.

Piekutowski, Andrew J.↗

Centric rings, acentric rings and excess acentric fragments based on a random-walk interphase chromosome model

Excess acentric fragments, consisting of acentric rings and acentric linear fragments, are among the most frequent kinds of chromosome-type aberrations produced by radiation. The frequency of acentric rings cannot be obtained directly by experiment but is estimated here from the ratio of acentric to centric rings, evaluated using a random-walk model for the organization of chromatin during interphase and an assumption that the probability of an exchange formation is proportional to the rate of collision between two DSB. This ratio is calculated to be 2.5 in low-LET irradiated human fibroblasts, significantly greater than the ratio if proximity effects are not considered. The calculated frequency of acentric rings is insufficient to account for all the observed excess acentric fragments. Assuming that the rest of the excess acentric fragments are due to incomplete exchanges, all possible recombinations between two DSB that result in acentric rings and acentric linear fragments have been identified. From the chromosome aberration data, the incompleteness parameter has been estimated. Intra-arm chromosome exchanges, either complete or incomplete, were estimated to account for more than 50% of the excess acentric fragments in human fibroblasts.

NASA Center JSC↗

Shape Distribution of Fragments from Microsatellite Impact Tests

Fragment shape is an important factor for conducting reliable orbital debris damage assessments for critical space assets, such as the International Space Station. To date, seven microsatellite impact tests have been completed as part of an ongoing collaboration between Kyushu University and the NASA Orbital Debris Program Office. The target satellites ranged in size from 15 cm 15 cm 15 cm to 20 cm 20 cm 20 cm. Each target satellite was equipped with fully functional electronics, including circuits, battery, and transmitter. Solar panels and multi-layer insulation (MLI) were added to the target satellites of the last two tests. The impact tests were carried out with projectiles of different sizes and impact speeds. All fragments down to about 2 mm in size were collected and analyzed based on their three orthogonal dimensions, x, y, and z, where x is the longest dimension, y is the longest dimension in the plane perpendicular to x, and z is the longest dimension perpendicular to both x and y. Each fragment was also photographed and classified by shape and material composition. This data set serves as the basis of our effort to develop a fragment shape distribution. Two distinct groups can be observed in the x/y versus y/z distribution of the fragments. Objects in the first group typically have large x/y values. Many of them are needle-like objects originating from the fragmentation of carbon fiber reinforced plastic materials used to construct the satellites. Objects in the second group tend to have small x/y values, and many of them are box-like or plate-like objects, depending on their y/z values. Each group forms the corresponding peak in the x/y distribution. However, only one peak can be observed in the y/z distribution. These distributions and how they vary with size, material type, and impact parameters will be described in detail within the paper.

Liou, J.C.↗

An Experimental Study of Launch Vehicle Propellant Tank Fragmentation

In order to better understand launch vehicle abort environments, Bangham Engineering Inc. (BEi) built a test assembly that fails sample materials (steel and aluminum plates of various alloys and thicknesses) under quasi-realistic vehicle failure conditions. Samples are exposed to pressures similar to those expected in vehicle failure scenarios and filmed at high speed to increase understanding of complex fracture mechanics. After failure, the fragments of each test sample are collected, catalogued and reconstructed for further study. Post-test analysis shows that aluminum samples consistently produce fewer fragments than steel samples of similar thickness and at similar failure pressures. Video analysis shows that there are several failure 'patterns' that can be observed for all test samples based on configuration. Fragment velocities are also measured from high speed video data. Sample thickness and material are analyzed for trends in failure pressure. Testing is also done with cryogenic and noncryogenic liquid loading on the samples. It is determined that liquid loading and cryogenic temperatures can decrease material fragmentation for sub-flight thicknesses. A method is developed for capture and collection of fragments that is greater than 97 percent effective in recovering sample mass, addressing the generation of tiny fragments. Currently, samples tested do not match actual launch vehicle propellant tank material thicknesses because of size constraints on test assembly, but test findings are used to inform the design and build of another, larger test assembly with the purpose of testing actual vehicle flight materials that include structural components such as iso-grid and friction stir welds.

Richardson, Erin↗

Characterizing GEO Titan Transtage Fragmentations using Ground-based Measurements

In a continued effort to better characterize the Geosynchronous Orbit (GEO) environment, NASA's Orbital Debris Program Office (ODPO) utilizes various ground-based optical assets to acquire photometric and spectral data of known debris associated with fragmentations in or near GEO. The Titan IIIC Transtage upper stage is known to have fragmented four times. Two of the four fragmentations were in GEO while a third Transtage fragmented in GEO transfer orbit. The forth fragmentation occurred in Low Earth Orbit. In order to better assess what may be causing these fragmentations, the NASA ODPO recently acquired a Titan Transtage test and display article that was previously in the custody of the 309th Aerospace Maintenance and Regeneration Group (AMARG) in Tucson, Arizona. After initial inspections at AMARG demonstrated that the test article was of sufficient fidelity to be of interest, the test article was brought to JSC to continue material analysis and historical documentation of the Titan Transtage. The Transtage will be a subject of forensic analysis using spectral measurements to compare with telescopic data; as well, a scale model will be created to use in the Optical Measurement Center for photometric analysis of an intact Transtage, including a BRDF. The following presentation will provide a review of the Titan Transtage, the current analysis that has been done to date, and the future work to be completed in support of characterizing the GEO and near GEO orbital debris environment.

Cowardin, H.↗

Characterizing GEO Titan IIIC Transtage Fragmentations Using Ground-Based and Telescopic Measurements

In a continued effort to better characterize the Geosynchronous Orbit (GEO) environment, NASA's Orbital Debris Program Office (ODPO) utilizes various ground-based optical assets to acquire photometric and spectral data of known debris associated with fragmentations in or near GEO. The Titan IIIC Transtage upper stage is known to have fragmented four times. Two of the four fragmentations were in GEO while a third Transtage fragmented in GEO transfer orbit. The forth fragmentation occurred in Low Earth Orbit. In order to better assess and characterize these fragmentations, the NASA ODPO acquired a Titan Transtage test and display article previously in the custody of the 309th Aerospace Maintenance and Regeneration Group (AMARG) in Tucson, Arizona. After initial inspections at AMARG demonstrated that the test article was of sufficient fidelity to be of interest, the test article was brought to JSC to continue material analysis and historical documentation of the Titan Transtage. The Transtage has been subject to two separate spectral measurement campaigns to characterize the reflectance spectroscopy of historical aerospace materials. These data have been incorporated into the NASA Spectral Database, the goal being to enable comparison with telescopic data and potential material identification. A LIDAR scan has been completed and a scale model has been created for use in the Optical Measurement Center for photometric analysis of an intact Transtage, including a BRDF. An historical overview of the Titan IIIC Transtage, the current analysis that has been done to date, and the future work to be completed in support of characterizing the GEO and near GEO orbital debris environment will be discussed in the subsequent presentation.

Cowardin, H.↗

Characterizing GEO Titan IIIC Transtage Fragmentations using Ground-Based and Telescopic Measurements

In a continued effort to better characterize the geosynchronous orbit (GEO) environment, NASA's Orbital Debris Program Office (ODPO) utilizes various ground-based optical assets to acquire photometric and spectral data of known debris associated with fragmentations in or near GEO. The Titan IIIC Transtage upper stage is known to have fragmented four times. Two of the four fragmentations were in GEO while the Transtage fragmented a third time in GEO transfer orbit. The forth fragmentation occurred in low Earth orbit. To better assess and characterize these fragmentations, the NASA ODPO acquired a Titan Transtage test and display article previously in the custody of the 309th Aerospace Maintenance and Regeneration Group (AMARG) in Tucson, Arizona. After initial inspections at AMARG demonstrated that it was of sufficient fidelity to be of interest, the test article was brought to NASA Johnson Space Center (JSC) to continue material analysis and historical documentation. The Transtage has undergone two separate spectral measurement campaigns to characterize the reflectance spectroscopy of historical aerospace materials. These data have been incorporated into the NASA Spectral Database, with the goal of using telescopic data comparisons for potential material identification. A Light Detection and Ranging (LIDAR) system scan also has been completed and a scale model has been created for use in the Optical Measurement Center (OMC) for photometric analysis of an intact Transtage, including bidirectional reflectance distribution function (BRDF) measurements. An historical overview of the Titan IIIC Transtage, the current analysis that has been done to date, and the future work to be completed in support of characterizing the GEO and near GEO orbital debris environment will be discussed in the subsequent presentation.

Cowardin, Heather↗

Fragment Size Distribution for Ice Particle Impacts on a Glass Plate

This work presents the results of an experimental study of ice particle impacts on a flat glass plate. The experiment was conducted at the Ballistics Impact Laboratory of NASA Glenn Research Center. The main objective of the experiment was to gain understanding about the modifications needed to the experimental configuration for a future parametric study at a larger range of values for particle diameters and other parameters. This was achieved by studying the effect of the velocity of an impacting ice particle on the post-impact fragment size and distribution for a reduced range of impacting particle diameters. Pre-impact particle diameter and velocity data were captured with a high-speed side camera. Post-impact fragment data were captured in a single frame with a 29-megapixel camera located above and normal to the target. Repeat runs were conducted for ice particles with diameters ranging from 1.7 to 2.9 millimeters, impacting at velocities between 39 and 98 meters per second. The fragment areas were measured, and the corresponding equivalent diameters and histogram distributions were calculated. Analysis of the data showed that the average equivalent diameter for the fragments in a run was an order of magnitude smaller than the diameter of the impacting ice particle. The histograms for equivalent diameter distribution were nonnormal with long tails, with most of the fragments having equivalent diameters concentrated toward the minimum value of the fragment size that could be resolved. Factors affecting the accuracy of the data during the digital imaging analysis were identified. Needed modifications to the setup to handle small size ice particles and other testing conditions were also identified.

engine icing↗

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Atomistic simulations for investigation of substrate effects on lipid in-source fragmentation in secondary ion mass spectrometry

In beam-based ionization methods, the substrate plays an important role on the desorption mechanism of molecules from surfaces. Both the specific orientation that a molecule adopts at a surface and the strength of the molecule-surface interaction can greatly influence desorption processes, which in turn will affect the ion yield and the degree of in-source fragmentation of a molecule. In the beam-based method of secondary ion mass spectrometry (SIMS), in-source fragmentation can be significant and molecule specific due to the hard ionization method of using a primary ion beam for molecule desorption. To investigate the role of the substrate on orientation and in-source fragmentation, we have used atomistic simulations—molecular dynamics in combination with density functional theory calculations—to explore the desorption of a sphingolipid (palmitoylsphingomyelin) from a model surface (gold). We then compare SIMS data from this model system to our modeling findings. Using this approach, we found that the combined adsorption and binding energy of certain bonds associated with the headgroup fragments (C3H8N+, C5H12N+, C5H14NO+, and C5H15PNO4+) was a good predictor for fragment intensities (as indicated by relative ion yields). This is the first example where atomistic simulations have been applied in beam-based ionization of lipids, and it presents a new approach to study biointerfacial lipid ordering effects on SIMS imaging.

59 BASIC BIOLOGICAL SCIENCES↗

Dimensions and Fragmentation of the Nuclei of Comet Shoemaker-Levi 9

Central regions on the digital maps of 13 nuclear condensations of Comet Shoemaker-Levi 9, obtained with the Planetary Camera of the Hubble Space Telescope on January 27, March 30, and July 4, 1994, have been analyzed with the aim to identify the presence of distinct, major fragments in each condensation, to deconvolve their contributions to the signal that also includes the contribution from a surrounding cloud of dust (modeled as an extended source, using two different laws), to estimate the dimensions of the fragments and to study their temporal variations, and to determine the spatial distributions of the fragments as projected on to the plane of the sky. The deconvolution method applied is described and the results of the analysis are summarized, including the finding that sizable fragments did survive until the time of atmospheric entry. This result does not contradict evidence of the comet's continuing, apparently spontaneous fragmentation, which still went on long after the extremely close approach to Jupiter in July 1992 and which, because of the Jovian tidal effects, may have intensified in the final days before the crash on Jupiter. Since the developed approach is based on certain premises and involves approximations, the results should be viewed as preliminary and the problem should be the subject of further investigation.

Comet Shoemaker-Levi 9 Hubble Space Telescope come↗

Collins-type fragmentation energy correlator in semi-inclusive deep inelastic lepton-hadron scattering

We initiate a systematic study of fragmentation energy correlators (FECs), which generalize traditional fragmentation functions and encode non-perturbative information about transverse dynamics in parton fragmentation processes. We define boost-invariant, non-perturbative FECs and derive a corresponding collinear factorization formula. A spin decomposition of the FECs is carried out, analogous to that of transverse-momentum-dependent fragmentation functions. In this work we focus particularly on the Collins-type quark FEC, which is sensitive to chiral symmetry breaking and characterizes the azimuthal asymmetry in the fragmentation of a transversely polarized quark. We perform a next-to-leading-order calculation of the corresponding hard coefficient in semi-inclusive deep-inelastic scattering for the quark non-singlet component, thereby validating the consistency of our theoretical framework.

Deep Inelastic Scattering or Small-x Physics↗

Effect of spacer grids on high-burnup fuel fragmentation, relocation, and dispersal

Increasing the fuel burnup limit in light-water reactors to improve fuel cycle economics requires a strong technical foundation. Experimental observations from the Halden and Studsvik programs have revealed severe fuel fragmentation during loss-of-coolant accident (LOCA) conditions, highlighting the need for additional technical evaluation. Consequently, further LOCA test data are needed to complement existing findings and improve the understanding of fuel fragmentation, relocation, and dispersal (FFRD) behavior. Oak Ridge National Laboratory’s Severe Accident Test Station has played a significant role in advancing the understanding of high-burnup fuel fragmentation, relocation, and dispersal phenomena. One remaining gap in the available experimental database is the effect of fuel assembly structural features on cladding deformation behavior during a LOCA, and more specifically, their impact on the fuel’s ability to fragment, relocate, and disperse. Recent analyses using the BISON fuel performance code suggest that cladding deformation near grid spacers will remain below the 3% threshold that has been reported in the NRC Research Information Letter, indicating that the cladding could remain mechanically constrained during the LOCA event. This paper builds upon the BISON analyses to design and conduct a series of out-of-cell tests aimed at further evaluating cladding deformation in and around grid spacers. In addition, these tests were used to assess local cladding temperature conditions and compare them against analytical predictions in order to better replicate expected in-reactor behavior. Finally, an in-cell high-burnup LOCA test was designed and performed to evaluate the effects of a grid spacer, or cladding restraint, on fuel fragmentation, relocation, and dispersal susceptibility. The high-burnup test results differed from those of historical LOCA experiments, with a recorded rupture temperature of 861°C. Two ballooned regions and corresponding rupture openings were observed, with rupture widths of approximately 0.64 mm for both ruptures and rupture lengths of 4.8 mm and 5.6 mm, respectively.

Capps, Nathan [ORNL]↗

State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry

State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space–unitary coupled cluster (LAS–UCC) algorithm iteratively loads a fragment-based multireference wave function onto a quantum computer. Here, in this study, we compare two state preparation methods, quantum phase estimation (QPE) and direct initialization (DI), for each fragment. We test the two state preparation methods on three systems, ranging from a model system, a set of interacting hydrogen molecules, to more realistic chemical problems, like the C–C double bond breaking in transbutadiene and the spin ladder in a bimetallic system. We analyze the impact of QPE parameters, such as the number of ancilla qubits and Trotter steps, on the prepared state. We find a trade-off between the methods, where DI requires fewer resources for smaller fragments, while QPE is more efficient for larger fragments. Our resource estimates highlight the benefits of system fragmentation in state preparation for subsequent quantum chemical calculations. These findings have broad applications for preparing multireference quantum chemical wave functions on quantum circuits that can be used for realistic chemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems

The effective fragment molecular orbital (EFMO) method has been developed to predict the total energy of a very large molecular system accurately (with respect to the underlying quantum mechanical method) and efficiently by taking advantage of the locality of strong chemical interactions and employing a two-level hierarchical parallelism. The accuracy of the EFMO method is partly attributed to the accurate and robust intermolecular interaction prediction between distant fragments, in particular, the many-body polarization and dispersion effects, which require the generation of static and dynamic polarizability tensors by solving the coupled perturbed Hartree–Fock (CPHF) and time-dependent HF (TDHF) equations, respectively. Solving the CPHF and TDHF equations is the main EFMO computational bottleneck due to the inefficient (serial) and I/O-intensive implementation of the CPHF and TDHF solvers. In this work, the efficiency and scalability of the EFMO method are significantly improved with a new CPU memory-based implementation for solving the CPHF and TDHF equations that are parallelized by either message passing interface (MPI) or hybrid MPI/OpenMP. Here, the accuracy of the EFMO method is demonstrated for both covalently bonded systems and noncovalently bound molecular clusters by systematically examining the effects of basis sets and a key distance-related cutoff parameter, R cut . R cut determines whether a fragment pair (dimer) is treated by the chosen ab initio method or calculated using the effective fragment potential (EFP) method (separated dimers). Decreasing the value of Rcut increases the number of separated (EFP) dimers, thereby decreasing the computational effort. It is demonstrated that excellent accuracy (<1 kcal/mol error per fragment) can be achieved when using a sufficiently large basis set with diffuse functions coupled with a small R cut value. With the new parallel implementation, the total EFMO wall time is substantially reduced, especially with a high number of MPI ranks. Given a sufficient workload, nearly ideal strong scaling is achieved for the CPHF and TDHF parts of the calculation. For the first time, EFMO calculations with the inclusion of long-range polarization and dispersion interactions on a hydrated mesoporous silica nanoparticle with explicit water solvent molecules (more than 15k atoms) are achieved on a massively parallel supercomputer using nearly 1000 physical nodes. In addition, EFMO calculations on the carbinolamine formation step of an amine-catalyzed aldol reaction at the nanoscale with explicit solvent effects are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

Fragment-based quantum chemistry methods offer a way to sidestep the steep nonlinear scaling of electronic structure calculations so that large molecular systems can be investigated using high-level methods. Here, we use fragmentation to compute protein–ligand interaction energies in systems with several thousand atoms, using a new software platform for managing fragment-based calculations that implements a screened many-body expansion. Convergence tests using a minimal-basis semiempirical method (HF-3c) indicate that two-body calculations, with single-residue fragments and simple hydrogen caps, are sufficient to reproduce interaction energies obtained using conventional supramolecular electronic structure calculations, to within 1 kcal/mol at about 1% of the computational cost. We also demonstrate that the HF-3c results are illustrative of trends obtained with density functional theory in basis sets up to augmented quadruple-ζ quality. Strategic deployment of fragmentation facilitates the use of converged biomolecular model systems alongside high-quality electronic structure methods and basis sets, bringing ab initio quantum chemistry to systems of hitherto unimaginable size. This will be useful for generation of high-quality training data for machine learning applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Identification of Unique Fragmentation Patterns of Fentanyl Analog Protomers Using Structures for Lossless Ion Manipulations Ion Mobility-Orbitrap Mass Spectrometry

The opioid crisis in the United States is being fueled by the rapid emergence of new fentanyl analogs and precursors that can elude traditional library-based screening methods, which require data from known reference compounds. Since reference compounds are unavailable for new fentanyl analogs, we examined if fentanyls (fentanyl + fentanyl analogs) could be identified in a reference-free manner using a combination of electrospray ionization (ESI), high-resolution ion mobility (IM) spectrometry, high-resolution mass spectrometry (MS), and higher-energy collision-induced dissociation (MS/MS). We analyzed a mixture containing nine fentanyls and W-15 (a structurally similar molecule) and found that the protonated forms of all fentanyls uniquely exhibited two baseline separated IM distributions that produced different MS/MS patterns. Upon fragmentation, both IM distributions of all fentanyls produced two high intensity fragments resulting from amine site cleavages. The higher mobility distributions of all fentanyls also produced several low intensity fragments, but surprisingly, these same fragments exhibited much greater intensities in the lower mobility distributions. This observation demonstrates that many fragments of fentanyls predominantly originate from one of two different gas-phase structures (suggestive of protomers). Furthermore, increasing the water concentration in the ESI solution increased the intensity of the lower mobility distribution relative to the higher mobility distribution, which further supports that fentanyls exist as two gas-phase protomers. In conclusion, our new observations on the IM and MS/MS properties of fentanyls can be exploited to positively identify them as fentanyls without requiring reference libraries and will hopefully assist first responders and law enforcement in combating new and emerging fentanyls.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗