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DOE OSTI2018

A remarkable case of basis set dependence: the false convergence patterns of the methyl anion

Here, the gas phase methyl anion, CH 3 ¯, has been difficult to study experimentally, and the extreme basis set dependence of its molecular properties has presented a comparable challenge to theoreticians. Reliable predictions for the electronic structure of CH 3 ¯ require the use of basis sets capable of describing both the diffuse and valence characteristics of the system. The present study examines the basis set dependence of the equilibrium geometry and harmonic vibrational frequencies of CH 3 ¯. Both Hartree–Fock and CCSD(T) levels of theories are used with cc-pVXZ (, T, Q, 5, 6) basis sets with up to triple augmentation to describe the diffuse nature of the electron distribution. We find that non-augmented basis sets systematically yield vibrational frequencies that are too high for the umbrella mode and too low for the C–H symmetric and antisymmetric stretch even when extrapolated to the complete basis set limit, displaying false convergence patterns. The inclusion of one set of augmented functions significantly improves the convergence of these properties, but again yields false convergence patterns. Only with the doubly augmented basis set do we approach the basis set limit for the CH 3 ¯ vibrational frequencies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th–U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac–Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO 2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP 0 for PuO 2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO 2 is predicted to be the 5 Σ$+\atop{0g}$ state.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2017

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

SU-F-T-78: Minimum Data Set of Measurements for TG 71 Based Electron Monitor-Unit Calculations

Purpose: Building up a TG-71 based electron monitor-unit (MU) calculation protocol usually involves massive measurements. This work investigates a minimum data set of measurements and its calculation accuracy and measurement time. Methods: For 6, 9, 12, 16, and 20 MeV of our Varian Clinac-Series linear accelerators, the complete measurements were performed at different depth using 5 square applicators (6, 10, 15, 20 and 25 cm) with different cutouts (2, 3, 4, 6, 10, 15 and 20 cm up to applicator size) for 5 different SSD’s. For each energy, there were 8 PDD scans and 150 point measurements for applicator factors, cutout factors and effective SSDs that were then converted to air-gap factors for SSD 99–110cm. The dependence of each dosimetric quantity on field size and SSD was examined to determine the minimum data set of measurements as a subset of the complete measurements. The “missing” data excluded in the minimum data set were approximated by linear or polynomial fitting functions based on the included data. The total measurement time and the calculated electron MU using the minimum and the complete data sets were compared. Results: The minimum data set includes 4 or 5 PDD’s and 51 to 66 point measurements for each electron energy, and more PDD’s and fewer point measurements are generally needed as energy increases. Using only <50% of complete measurement time, the minimum data set generates acceptable MU calculation results compared to those with the complete data set. The PDD difference is within 1 mm and the calculated MU difference is less than 1.5%. Conclusion: Data set measurement for TG-71 electron MU calculations can be minimized based on the knowledge of how each dosimetric quantity depends on various setup parameters. The suggested minimum data set allows acceptable MU calculation accuracy and shortens measurement time by a few hours.

61 RADIATION PROTECTION AND DOSIMETRY↗

NASA NTRS1986

Data set management

The data sets currently supported by the Pilot Climate Data System (PCDS) are listed, many of which are Level II and Level III NImbus-7 data sets. Those data sets planned for future access through the PCDS were also listed, and their current installation status was stated. The tasks involved in supporting data sets within the PCDS were identified and described. After a data set is approved for implementation into the system and communication with the data producers is established, the information for the detailed catalog entry is gathered. This information then is reviewed with the scientists involved before producing a catalog summary. Once this is done, the catalog information can be provided to users, even before the data set is installed. The next several tasks involve software development and can prove to be the most time-consuming aspect in the data set support. These tasks can be simplified if the data producers provide complete and accurate documentation of their product. Software for reading and interpreting the data sets is developed and the data sets, or portions therefore, that will be made available for use within the PCDS are inventoried. Users can access this information via the INVENTORY Subsystem of the PCDS.

Reph, M.↗

NASA NTRS1989

Near Hartree-Fock quality Gaussian type orbital basis sets for the first- and third-row atoms

Energy-optimized, near Hartree-Fock (NHF) quality Gaussian type orbital (GTO) basis sets are reported for the second-row (Li to Ne) and fourth-row (K to Kr) atoms. The most accurate basis sets reported for the second row are (18s 13p) sets which are with 4 micro E(H) of the numerical Hartree-Fock (NHF) results. For B to Ne basis sets with more than 15s functions are quadruple zeta in the valence space. For the second-row transition metal atoms the (20s 12p 9d) basis sets are triple zeta in the valence space and are approximately equivalent to Clementi and Roetti's accurate Slater type orbital sets. Supplementing the (20s 12p 9d) basis sets optimized for the lowest state with the 4s(2)3d(n) occupation with a diffuse d function gives self-consistent-field energy separations to the 4s(1)3d(n+1) and 3d(n+2) states which are within 100 micro E(H) of the NHF results. The most accurate basis sets for the transition metal atoms are with 30 micro E(H) of the NHF results. In addition, energy optimized sets are reported for He(3P), Li(2P) and Be(3P).

Partridge, Harry↗

NASA NTRS1995

Production of a long-term global water vapor and liquid water data set using ultra-fast methods to assimilate multi-satellite and radiosonde observations

There is a well-documented requirement for a comprehensive and accurate global moisture data set to assist many important studies in atmospheric science. Currently, atmospheric water vapor measurements are made from a variety of sources including radiosondes, aircraft and surface observations, and in recent years, by various satellite instruments. Creating a global data set from a single measuring system produces results that are useful and accurate only in specific situations and/or areas. Therefore, an accurate global moisture data set has been derived from a combination of these measurement systems. Under a NASA peer-reviewed contract, STC-METSAT produced two 5-yr (1988-1992) global data sets. One is the total column (integrated) water vapor data set and the other, a global layered water vapor data set using a combination of radiosonde observations, Television and Infrared Observation Satellite (TIROS) Operational Satellite (TOVS), and Special Sensor Microwave/Imager (SSM/I) data sets. STC-METSAT also produced a companion, global, integrated liquid water data set. The complete data set (all three products) has been named NVAP, an anachronym for NASA Water Vapor Project. STC-METSAT developed methods to process the data at a daily time scale and 1 x 1 deg spatial resolution.

Vonderhaar, Thomas H.↗

NASA NTRS1959

Performance of Typical Rear-Stage Axial-Flow Compressor Rotor Blade Row at Three Different Blade Setting Angles

A comparison of the performance of a single-stage rotor run at three different blade setting angles is presented. The rotor was of a design typical for a last stage of a multistage compressor. At each setting angle, the rotor blade row was operated from 53 to 100 percent of equivalent maximum speed (850 ft/sec tip speed) at constant inlet pressure. Hot-wire anemometry was used to observe rotating-stall and surge patterns in time unsteady flow. Results indicated that an increase in peak pressure ratio and an increase in maximum equivalent weight flow were obtained at each speed investigated when the blade setting angle was decreased. An increase in peak efficiency was achieved with decrease in blade setting angle for part of the range of speeds investigated. However, the peak efficiencies for the three blade setting angles were approximately the same at the maximum speed investigated. The flow ranges for all three configurations were about the same at minimum speed and decreased at almost the same rate when the rotative speed was increased through part of the range of speeds investigated. At maximum speed, the flow range for the smallest setting angle was considerably less than the flow range for the other two configurations. A decrease in efficiency and flow range for the smallest blade setting angle at maximum speed can be attributed primarily to a Mach number effect. In addition, because of the difference in projected axial chord lengths at the casing wall, some effect on performance could be expected from the change in three-dimensional flow occurring at the tip. Rotating-stall characteristics for the two smaller blade setting angles were essentially the same. Only surge could be detected for the largest blade setting angle in the unstable-flow region of operation.

Kussoy, Marvin I.↗

NASA NTRS2012

Wide Range SET Pulse Measurement

A method for measuring a wide range of SET pulses is demonstrated. Use of dynamic logic, faster than ordinary CMOS, allows capture of short pulses. A weighted binning of SET lengths allows measurement of a wide range of pulse lengths with compact circuitry. A pulse-length-conservative pulse combiner tree routes SETs from combinational logic to the measurement circuit, allowing SET measurements in circuits that cannot easily be arranged in long chains. The method is applied to add-multiplex combinational logic, and to an array of NFET routing switches, at .35 micron. Pulses are captured in a chain of Domino Logic AND gates. Propagation through the chain is frozen on the trailing edge by dropping low the second "enable" input to the AND gates. Capacitive loading is increased in the latter stages to create an approximately logarithmic weighted binning, so that a broad range of pulse lengths can be captured with a 10 stage capture chain. Simulations show pulses can be captured which are 1/5th the length of those typically captured with leading edge triggered latch methods, and less than the length of those captured with a trailing edge latch method. After capture, the pulse pattern is transferred to an SEU protected shift register for readout. 64 instances of each of two types of logic are used as targets. One is a full adder with a 4 to 1 mux on its inputs. The other is a 4 x 4 NFET routing matrix. The outputs are passed through buffered XNOR comparators to identify pulses, which are merged in a buffered not-nand (OR) tree designed to avoid pulse absorption as much as possible. The output from each of the two test circuits are input into separate pulse measurement circuits. Test inputs were provided so that the circuit could be bench tested and calibrated. A third SET measurement circuit with no inputs was used to judge the contribution from direct hits on the measurement circuit. Heavy ions were used with an LET range from 12 to 176. At LET of 21 and below, the very small number of SETs were not significantly higher in the test over the control circuits. At higher LET the test circuit SETs are one or two orders of magnitude greater than for the control circuit. The NFET circuit produces more and slightly longer SETs as expected. But the differences do not appear to be significant enough to modify strategies now used to avoid capture of SETs in chips such as FPGAs. Complete data and graphs will be in the full paper / presentation. In the summary figure below left, NOCL is the reference circuit without any input, and number of stages triggered is plotted. Simulation at right shows the smallest pulse captured (stage 2) at about 300 ps. Our conclusion is that the method is promising, but that improvements in the merge network are desirable before applying in a deep submicron process

Shuler, Robert L.↗

DOE OSTI2022

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Hybrid or “extended” symmetry-adapted perturbation theory (XSAPT) replaces traditional SAPT’s treatment of dispersion with better performing alternatives while at the same time extending two-body (dimer) SAPT to a many-body treatment of polarization using a self-consistent charge embedding procedure. The present work presents a systematic study of how XSAPT interaction energies and energy components converge with respect to the choice of Gaussian basis set. Errors can be reduced in a systematic way using correlation-consistent basis sets, with aug-cc-pVTZ results converged within <0.1 kcal/mol. Similar (if slightly less systematic) behavior is obtained using Karlsruhe basis sets at much lower cost, and we introduce new versions with limited augmentation that are even more efficient. Pople-style basis sets, which are more efficient still, often afford good results if a large number of polarization functions are included. The dispersion models used in XSAPT afford much faster basis-set convergence as compared to the perturbative description of dispersion in conventional SAPT, meaning that “compromise” basis sets (such as jun-cc-pVDZ) are no longer required and benchmark-quality results can be obtained using triple-ζ basis sets. The use of diffuse functions proves to be essential, especially for the description of hydrogen bonds. As a result, the “δ(Hartree–Fock)” correction for high-order induction can be performed in double-ζ basis sets without significant loss of accuracy, leading to a mixed-basis approach that offers 4× speedup over the existing (cubic scaling) XSAPT approach.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations

Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between numerical accuracy and computational cost due to the size of the basis set is a major challenge, since molecular orbitals undergo extreme relaxation in the core-hole state. To gain clarity on the changes in electronic structure induced by the formation of a core-hole, the use of sufficiently flexible basis for expanding the orbitals, particularly for the core region, has been shown to be essential. This work focuses on the refinement of core-hole ionized state calculations using the equation-of-motion coupled cluster family of methods through an extensive analysis on the effectiveness of “hybrid” and mixed basis sets. In this investigation, we utilize the CVS-EOMIP-CCSD method in combination and construct hybrid basis sets piecewise from readily available Dunning’s correlation consistent basis sets in order to calculate x-ray ionization energies (IEs) for a set of small gas phase molecules. Our results provide insights into the impact of basis sets on the CVS-EOMIP-CCSD calculations of K-edge IEs of first-row p-block elements. Furthermore, these insights enable us to understand more about the basis set dependence of the core IEs computed and allow us to establish a protocol for deriving reliable and cost-effective theoretical estimates for computing IEs of small molecules containing such elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

An empirical assessment of a single family‐wide hybrid capture locus set at multiple evolutionary timescales in Asteraceae

Premise Hybrid capture with high‐throughput sequencing (Hyb‐Seq) is a powerful tool for evolutionary studies. The applicability of an Asteraceae family‐specific Hyb‐Seq probe set and the outcomes of different phylogenetic analyses are investigated here. Methods Hyb‐Seq data from 112 Asteraceae samples were organized into groups at different taxonomic levels (tribe, genus, and species). For each group, data sets of non‐paralogous loci were built and proportions of parsimony informative characters estimated. The impacts of analyzing alternative data sets, removing long branches, and type of analysis on tree resolution and inferred topologies were investigated in tribe Cichorieae. Results Alignments of the Asteraceae family‐wide Hyb‐Seq locus set were parsimony informative at all taxonomic levels. Levels of resolution and topologies inferred at shallower nodes differed depending on the locus data set and the type of analysis, and were affected by the presence of long branches. Discussion The approach used to build a Hyb‐Seq locus data set influenced resolution and topologies inferred in phylogenetic analyses. Removal of long branches improved the reliability of topological inferences in maximum likelihood analyses. The Astereaceae Hyb‐Seq probe set is applicable at multiple taxonomic depths, which demonstrates that probe sets do not necessarily need to be lineage‐specific.

Jones, Katy E.↗

DOE OSTI2019

Contrast- vs. non-contrast enhanced MR data sets for characterization of perianal fistulas

Purpose: To evaluate the diagnostic efficacy between pre- and post-contrast MRI sequences in perianal fistulas using intra-operative findings as the gold standard. Materials and methods: Retrospective analysis of 50 patients with a history of perianal fistula and MRI performed between January 2006 and January 2018 was performed. The inclusion criteria were patients who underwent MRI prior to surgery and had a detailed surgical report available. Pre- and post-contrast MR data sets were evaluated by two radiologists at two-week-intervals, assessed fistula type, internal/external opening, presence of abscess/secondary tracts, and confidence scores. The area under the curve (AUC) was used for comparison the diagnostic ability. The sensitivity and specificity were compared using the McNemar’s test. Results: The confidence scores in detecting perianal fistulas were significantly higher in the post-contrast MR data set (p < 0.003). The post-contrast MR data set had similar ability to classify perianal fistulas as combined T2-DWI and isolated T2 data sets in 49/50 cases. For internal/external opening, the post-contrast MR, combined T2-DWI, and isolated T2 data sets had 100% concordance with intra-operative reports. For perianal abscess, there was no significant difference in sensitivity or AUC value between the isolated T2 or combined T2-DWI data sets and post-contrast MR data set (p > 0.05). All MR data sets correctly identified secondary tracts in all 50 cases. Conclusions: Although contrast-enhanced MR studies can improve a radiologist’s confidence, non-contrast MR studies had similar diagnostic efficacy in identifying perianal fistulas and their complications. Therefore, a non-contrast study may suffice in selected patients such as those with renal impairment.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2020

Multistage distributionally robust mixed-integer programming with decision-dependent moment-based ambiguity sets

We study multistage distributionally robust mixed-integer programs under endogenous uncertainty, where the probability distribution of stage-wise uncertainty depends on the decisions made in previous stages. We first consider two ambiguity sets defined by decision-dependent bounds on the first and second moments of uncertain parameters and by mean and covariance matrix that exactly match decision-dependent empirical ones, respectively. For both sets, we show that the subproblem in each stage can be recast as a mixed-integer linear program (MILP). Moreover, we extend the general moment-based ambiguity set in to the multistage decision-dependent setting, and derive mixed-integer semidefinite programming (MISDP) reformulations of stage-wise subproblems. We develop methods for attaining lower and upper bounds of the optimal objective value of the multistage MISDPs, and approximate them using a series of MILPs. We deploy the Stochastic Dual Dynamic integer Programming (SDDiP) method for solving the problem under the three ambiguity sets with risk-neutral or risk-averse objective functions, and conduct numerical studies on multistage facility-location instances having diverse sizes under different parameter and uncertainty settings. Furthermore, our results show that the SDDiP quickly finds optimal solutions for moderate-sized instances under the first two ambiguity sets, and also finds good approximate bounds for the multistage MISDPs derived under the third ambiguity set. We also demonstrate the efficacy of incorporating decision-dependent distributional ambiguity in multistage decision-making processes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

ReaxFF Parameter Set for Boron Clusters and Icosahedral Boron Crystals: Comparison with Density Functional Theory and Machine-Learning Potentials

Icosahedral boron materials, which include regular icosahedra of 12 boron atoms have gained increasing attention due to their potential applications as superhard materials, semiconductors, and energy storage media. However, the synthesis of high quality crystals of these materials has been a major barrier to the development of these applications. To enable computational prediction of synthesis conditions yielding high-quality icosahedral boron crystals, herein we tested and refined a set of ReaxFF parameters for the nucleation and growth of such crystals. We focused on matching the relative energies of small boron clusters obtained by density functional theory since such small clusters and similar motifs are likely present in crystal nuclei and at the interface of growing crystals. Using a training set of B 80 clusters, including a low-energy core–shell structure containing a B 12 icosahedron core and a high-energy single-shell structure produced in preliminary ReaxFF simulations, the ReaxFF parameter set was refined to better reproduce energies calculated by density functional theory (DFT). Among existing ReaxFF parameter sets and the machine-learning interatomic potentials MACE-MP-0, MACE-MP-0b3, MACE-MPA-0, PFP v7.0.0, and SevenNet-MF-ompa, only our new parameter set and PFP v7.0.0 correctly ranked these B 80 clusters. This refinement led to improved agreement with DFT for a test set of 58 clusters consisting of 8–103 boron atoms. Furthermore, our refined parameter set yielded greater local icosahedral structure than the previously existing ReaxFF parameter set for larger scale simulations of crystallization from supercooled liquid boron. Additionally, simulations of solid boron in contact with molten nickel using our refined ReaxFF parameters yielded a boron solubility value that agrees moderately well with experimental expectations, while the previous boron parameters gave a value that was much too low.

boron↗

DOE OSTI2020

Morphological Characters Can Strongly Influence Early Animal Relationships Inferred from Phylogenomic Data Sets

There are considerable phylogenetic incongruencies between morphological and phylogenomic data for the deep evolution of animals. This has contributed to a heated debate over the earliest-branching lineage of the animal kingdom: the sister to all other Metazoa (SOM). Here, we use published phylogenomic data sets ($\sim $45,000–400,000 characters in size with $\sim $15–100 taxa) that focus on early metazoan phylogeny to evaluate the impact of incorporating morphological data sets ($\sim $15–275 characters). We additionally use small exemplar data sets to quantify how increased taxon sampling can help stabilize phylogenetic inferences. We apply a plethora of common methods, that is, likelihood models and their “equivalent” under parsimony: character weighting schemes. Our results are at odds with the typical view of phylogenomics, that is, that genomic-scale data sets will swamp out inferences from morphological data. Instead, weighting morphological data 2–10$\times $ in both likelihood and parsimony can in some cases “flip” which phylum is inferred to be the SOM. This typically results in the molecular hypothesis of Ctenophora as the SOM flipping to Porifera (or occasionally Placozoa). However, greater taxon sampling improves phylogenetic stability, with some of the larger molecular data sets ($>$200,000 characters and up to $\sim $100 taxa) showing node stability even with $\geqq100\times $ upweighting of morphological data. Accordingly, our analyses have three strong messages. 1) The assumption that genomic data will automatically “swamp out” morphological data is not always true for the SOM question. Morphological data have a strong influence in our analyses of combined data sets, even when outnumbered thousands of times by molecular data. Morphology therefore should not be counted out a priori. 2) We here quantify for the first time how the stability of the SOM node improves for several genomic data sets when the taxon sampling is increased. 3) The patterns of “flipping points” (i.e., the weighting of morphological data it takes to change the inferred SOM) carry information about the phylogenetic stability of matrices. The weighting space is an innovative way to assess comparability of data sets that could be developed into a new sensitivity analysis tool.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Universal mass equation for equal-quantum excited-states sets II

We extend our recent study of the Universal Mass Equation for equal-quantum excited-states sets reported by Roper and Strakovsky (Eur Phys J A 61:102, 2025). The masses of twelve baryon sets and sixteen meson sets, with only two equal-quantum excited states in each set, using Breit-Wigner PDG2024 masses and their uncertainties at fixed J P for baryons and J PC for mesons, are fitted by a simple one-parameter logarithmic function, M n = α Ln(n) + M 1 , where n is the level of radial excitation. Two accurate masses that start a set are used to calculate four higher masses in the set accurately. It is noted that α values for $b\bar{b}$ equal-quantum excited-states sets accurately lie on a straight line, whose line parameters can be used to calculate α and predict higher mass states for $b\bar{b}$ sets that have only one known member.

Roper, L. David [Virginia Polytechnic Inst. and St↗

DOE OSTI2018

Progress Summary: 12-Month Compression Set and Load Retention of Thermally Accelerated Aged Siloxane Specimens (Additively Manufactured by the Direct-Ink-Write (DIW) 3D Printing Technique) Was Measured

Motivation: Accelerated aging of polymeric materials is needed to predict their long-term mechanical functionality. Two key metrics used to evaluate their performance are compression set and load retention. A baseline(time=0)mechanical assessment was done prior to initiating the accelerated aging process to acquire initial thickness and load values for future calculation of compression set and load retention.Specimens are beingaged under compressive strain (13%for the current studies) at four different temperatures (25, 40, 55, and 70°C) for at least 1 year; compression set and load retention will be measured at various timepoints. Time-temperature superposition (TTS) will be applied to the isothermal data to obtain long-term predictions. Significance: Compression set is increasing with time and temperature, as expected. The increasing compression set is accompanied by decreasing load retention.The relativelylow compression set indicates the material is performing well.In a previous aging study, the legacy S5370 RTV foam exhibited 40% relative compression set after 12 months at 70°C, which is more than twice that of the DIW material. Progress:Data has been acquired out to the 12-month timepoint. Relative compression set and load retention versus time are shown in Fig. 1.A technical issue with the method of measuring load retention was discovered and previously reported load retention values have been adjusted; the current load retention values are estimates. TTS predictions are shown in Fig. 2.

36 MATERIALS SCIENCE↗