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DOE OSTI2024

Multinuclear 1 H/ 13 C/ 15 N chemical shift assignment of therapeutic octreotide acetate performed at natural abundance

Abstract Octreotide acetate, the active pharmaceutical ingredient in the long‐acting release (LAR) drug product Sandostatin®, is a cyclic octapeptide that mimics the naturally occurring somatostatin peptide hormone. Modern NMR can be a robust analytical method to identify and quantify octreotide molecules. Previous 1 H chemical shift assignments were mostly performed in organic solvents, and no assignments for heteronuclear 13 C, 15 N, and aromatic 1 H nuclei are available. Here, using state‐of‐the‐art 1D and 2D homo‐ and heteronuclear NMR experiments, octreotide was fully assigned, including water exchangeable amide protons, in aqueous buffer except for 13 CO and 15 NH of F1, 15 NH of C2, and 15 NζHζof K5 that were not observed because of water exchange or conformational exchange. The solution NMR spectra were then directly compared with 1D 1 H/ 13 C/ 15 N solid‐state NMR (SSNMR) spectra showing the potential applicability of 13 C/ 15 N SSNMR for octreotide drug product characterization.

Chemistry↗

DOE OSTI2024

Triplet‐Singlet Emission of d‐Block Metal Complexes Characterized by Spin‐Orbit Natural Transition Orbitals

Abstract Spin‐orbit natural transition orbital (SO‐NTO) methodology, recently developed in our group for complete and restricted active space (CAS/RAS) wavefunction calculations, is applied to analyze triplet‐to‐singlet emission in transition metal complexes. The lowest‐energy (longest‐wavelength) spin‐forbidden transition is studied for for [Ir(pbt)2(acac)] and [Re(CO)4(pbt)] and the complexes [W(CO)4(bpy)] and [Mo(CO)4(bpy)]. For the latter complexes, spin‐forbidden transitions from higher spin‐triplet levels are additionally analyzed. SO‐NTOs are compared with spin‐free NTOs for the transitions under consideration. The major assignment of a spin‐forbidden transition is obtained from the spin‐free NTO analysis, while the source of intensity of the electronic transition is revealed by the SO‐NTOs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Rheological and Structural Properties of k‐Carrageenan/Xanthan Gum Gummies Architected With a New Natural Additive

ABSTRACT Biohybrids (BHs)based on bentonite and anthocyanins can be produced as alternatives to synthetic colorants. However, no information is available on the interaction of biohybrid with food system. This research studies the rheological properties of gummies containing k‐carrageenan and xanthan gum incorporated with a BH. The incorporation of BH (≤ 2% w/w) increased the flow consistency index and shear thinning effect in melted gummies at 85°C. During cooling from 90°C to 25°C, the presence of BH altered the sol–gel transition temperature typical in carrageenan systems, probably by the formation of carrageenan complexes. At 25°C, all gummies had a solid‐like response with elastic modulus ( G ') higher than viscous modulus ( G "). G ' values increased linearly with BH concentration, and the linear viscoelastic region and breaking strain decreased with BH concentration, indicating that this natural additive acted as a reinforcing material.

Valencia, German Ayala [Department of Chemical and↗

DOE OSTI2022

Residual fracture energy of natural and recycled aggregate concrete after exposure to high temperatures

Abstract Fracture energy ( G F ) represents the average total energy consumed in the whole process of crack propagation. Using one parameter of G F , it is not sufficient to describe the fracture behavior during crack stable and unstable propagation periods. In this study, the G F , stable fracture energy ( G FS ) and unstable fracture energy ( G FU ) of natural and recycled aggregate concrete (RAC) were investigated by using three‐point bending tests. Totally, 128 cubic specimens (100 mm × 100 mm × 100 mm) and 64 notched beams with size of 510 mm × 100 mm × 100 mm were manufactured to test the compressive strength ( f cu ), splitting tensile strength ( f t ), load–deflection (P‐δ), and load‐cracking mouth opening displacement (P‐CMOD) curves, considering different replacement levels (0%, 30%, 70%, and 100%) of recycled coarse aggregate (RA) and high temperatures exposure (20, 100, 200, and 300°C). The effects of RA substitutions and temperatures on basic mechanical properties, G F , G FS , and G FU were analyzed. The results demonstrated that the f cu , f t , and elastic modulus ( E ) decreased with the incremental temperature. The G FS of concrete with different RA substitutions first decreased and then increased, and the minimum value appeared at 200°C. The G F and G FU of concrete with different RA substitutions increased with the elevated temperature, and the increase rate decreased with RA substitutions. When the temperature is less than 100°C, the G F and G FU of concrete remained mostly unchanged with the increase of RA substitutions, while the temperature reached 200 and 300°C, the G F and G FU of concrete increased and decreased with the increase of RA substitutions, respectively.

Chen, Wei↗

DOE OSTI2021

Genetic dissection of natural variation in oilseed traits of camelina by whole‐genome resequencing and QTL mapping

Abstract Camelina [ Camelina sativa (L.) Crantz] is an oilseed crop in the Brassicaceae family that is currently being developed as a source of bioenergy and healthy fatty acids. To facilitate modern breeding efforts through marker‐assisted selection and biotechnology, we evaluated genetic variation among a worldwide collection of 222 camelina accessions. We performed whole‐genome resequencing to obtain single nucleotide polymorphism (SNP) markers and to analyze genomic diversity. We also conducted phenotypic field evaluations in two consecutive seasons for variations in key agronomic traits related to oilseed production such as seed size, oil content (OC), fatty acid composition, and flowering time. We determined the population structure of the camelina accessions using 161,301 SNPs. Further, we identified quantitative trait loci (QTL) and candidate genes controlling the above field‐evaluated traits by genome‐wide association studies (GWAS) complemented with linkage mapping using a recombinant inbred line (RIL) population. Characterization of the natural variation at the genome and phenotypic levels provides valuable resources to camelina genetic studies and crop improvement. The QTL and candidate genes should assist in breeding of advanced camelina varieties that can be integrated into the cropping systems for the production of high yield of oils of desired fatty acid composition.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

New insights on wind turbine wakes from large‐eddy simulation: Wake contraction, dual nature, and temperature effects

Abstract Large‐eddy simulation (LES) has been adopted to study wind turbine wakes because it can capture fine‐scale details of turbulent wind flows and interactions with wind turbines. Here, we use the LES version of the Weather Research and Forecasting (WRF) model with an actuator disk model to gain insights on several wake effects that have been traditionally difficult to measure. The first finding is that the wake has a “dual nature,” meaning that the wind speed deficit behaves differently from the added turbulent kinetic energy (TKE) and the two are not co‐located in space. For example, the wind speed deficit peaks at hub height and reaches the ground within 8D (D is the rotor diameter), but added TKE peaks near the rotor tip and generally remains aloft. Second, temperature changes near the ground are driven by the added TKE in the rotor area and by atmospheric stability. The combination of these two factors determines the sign and intensity of the vertical heat flux divergence below the rotor, with convergence and warming associated with stable conditions and weak divergence and modest cooling with unstable conditions. Third, wakes do not expand indefinitely, as suggested by similarity theory applied to the wind speed deficit, but eventually stop expanding and actually contract, at different rates depending on atmospheric stability. The implication of these findings is that, in order to study wakes, it is not sufficient to focus on wind speed deficit alone, because TKE is also important and yet behaves differently from the wind speed deficit.

17 WIND ENERGY↗

DOE OSTI2023

The inflated Chern-Simons number in spectator chromo-natural inflation

The chromo-natural inflation (CNI) scenario predicts a potentially detectable chiral gravitational wave signal, generated by a Chern-Simons coupling between a rolling scalar axion field and an SU(2) gauge field with an isotropy-preserving classical background during inflation. However, the generation of this signal requires a very large integer Chern-Simons level, which can be challenging to explain or embed in a UV-complete model. We show that this challenge persists in the phenomenologically viable spectator field CNI (S-CNI) model. Furthermore, we show that a clockwork scenario giving rise to a large integer as a product of small integers can never produce a Chern-Simons level large enough to have successful S-CNI phenomenology. We briefly discuss other constraints on the model, both in effective field theory based on partial-wave unitarity bounds and in quantum gravity based on the Weak Gravity Conjecture, which may be relevant for further explorations of alternative UV completions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Radiative natural supersymmetry emergent from the string landscape

In string theory with flux compactifications, anthropic selection for structure formation from a discretuum of vacuum energy values provides at present our only understanding of the tiny yet positive value of the cosmological constant. We apply similar reasoning to a toy model of the multiverse restricted to vacua with the MSSM as the low energy effective theory. Here, one expects a statistical selection favoring large soft SUSY breaking terms leading to a derived value of the weak scale in each pocket universe (with appropriate electroweak symmetry breaking) which differs from the weak scale as measured in our universe. In contrast, the SUSY preserving μ parameter is selected uniformly on a log scale as is consistent with the distribution of SM fermion masses: this favors smaller values of μ. An anthropic selection of the weak scale to within a factor of a few of our measured value — in order to produce complex nuclei as we know them (atomic principle) — provides statistical predictions for Higgs and sparticle masses in accord with LHC measurements. The statistical selection then more often leads to (radiatively-driven) natural SUSY models over the Standard Model or finely-tuned SUSY models such as mSUGRA/CMSSM, split, mini-split, spread, high scale or PeV SUSY. The predicted Higgs and superparticle spectra might be testable at HL-LHC or ILC via higgsino pair production but is certainly testable at higher energy hadron colliders with $ \sqrt{s}$ ~ 30–100 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

A natural mechanism for approximate Higgs alignment in the 2HDM

The 2HDM possesses a neutral scalar interaction eigenstate whose tree-level properties coincide with the Standard Model (SM) Higgs boson. In light of the LHC Higgs data which suggests that the observed Higgs boson is SM-like, it follows that the mixing of the SM Higgs interaction eigenstate with the other neutral scalar interaction eigenstates of the 2HDM should be suppressed, corresponding to the so-called Higgs alignment limit. The exact Higgs alignment limit can arise naturally due to a global symmetry of the scalar potential. If this symmetry is softly broken, then the Higgs alignment limit becomes approximate (although still potentially consistent with the current LHC Higgs data). In this paper, we obtain the approximate Higgs alignment suggested by the LHC Higgs data as a consequence of a softly broken global symmetry of the Higgs Lagrangian. However, this can only be accomplished if the Yukawa sector of the theory is extended. We propose an extended 2HDM with vector-like top quark partners, where explicit mass terms in the top sector provide the source of the soft symmetry breaking of a generalized CP symmetry. In this way, we can realize approximate Higgs alignment without a significant fine-tuning of the model parameters. We then explore the implications of the current LHC bounds on vector-like top quark partners for the success of our proposed scenario.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Probing lepton number violation and Majorana nature of neutrinos at the LHC

Abstract Observation of lepton number (L) violation by two units at colliders would provide evidence for the Majorana nature of neutrinos. We study signals ofL-violation in the context of two popular models of neutrino masses, the type-II seesaw model and the Zee model, wherein small neutrino masses arise at the tree-level and one-loop level, respectively. We focus onL-violation signals at the LHC arising through the processpp→ℓ ± ℓ ′± + jets within these frameworks. We obtain sensitivity toL-violation in the type-II seesaw model for triplet scalar masses up to 700 GeV and in the Zee model for charged scalar masses up to 4.8 TeV at the high-luminosity LHC with an integrated luminosity of 3 ab −1 .

Physics↗

DOE OSTI2021

Naturally light Dirac neutrinos from SU(6)

A known mechanism for obtaining naturally light Dirac neutrinos is implemented in the context of SU(6) → SU(5) × U(1) N .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Naturally light Dirac and pseudo-Dirac neutrinos from left-right symmetry

We develop a class of left-right symmetric theories based on the gauge group SU(3) c x SU(2) L x SU(2) R x U(1) with a generalized seesaw mechanism for generating the charged fermion masses. Neutrinos are naturally Dirac particles in this setup with their small masses arising from two-loop quantum corrections. We evaluate these two-loop diagrams exactly and analyze the flavor structure of the lepton sector. We find excellent fits to neutrino oscillation data, independent of the right-handed gauge symmetry breaking scale. We also explore the possibility that neutrinos are pseudo-Dirac particles in this framework, with the tiny mass splittings between active and sterile neutrinos arising from Planck-induced corrections and find possible realizations. These models can be tested in the near future with precision cosmological measurements of ΔN eff in CMB which is predicted to be ≃ 0.14. This class of models allows for a solution to the strong CP problem via parity symmetry without the need for an axion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Naturalness and the muon magnetic moment

We study a predictive model for explaining the apparent deviation of the muon anomalous magnetic moment from the Standard Model expectation. There are no new scalars and hence no new hierarchy puzzles beyond those associated with the Higgs; the only new particles at the TeV scale are vector-like singlet and doublet leptons. Interestingly, this simple model provides a calculable example violating the Wilsonian notion of naturalness: despite the absence of any symmetries prohibiting its generation, the coefficient of the naively leading dimension-six operator for (g – 2) vanishes at one-loop. While effective field theorists interpret this either as a surprising UV cancellation of power divergences, or as a delicate cancellation between matching UV and calculable IR corrections to (g – 2) from parametrically separated scales, there is a simple explanation in the full theory: the loop integrand is a total derivative of a function vanishing in both the deep UV and IR. The leading contribution to (g – 2) arises from dimension-eight operators, and thus the required masses of new fermions are lower than naively expected, with a sizeable portion of parameter space already covered by direct searches at the LHC. The viable parameter space free of fine-tuning for the muon mass will be fully covered by future direct LHC searches, and all of the parameter space can be probed by precision measurements at planned future lepton colliders.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Fine-tuned vs. natural supersymmetry: what does the string landscape predict?

A vast array of (metastable) vacuum solutions arise from string compactifications, each leading to different 4-d laws of physics. The space of these solutions, known as the string landscape, allows for an environmental solution to the cosmological constant problem. We examine the possibility of an environmental solution to the gauge hierarchy problem. We argue that the landscape favors softly broken supersymmetric models over particle physics models containing quadratic divergences, such as the Standard Model. We present a scheme for computing relative probabilities for supersymmetric models to emerge from the landscape. The probabilities are related to the likelihood that the derived value of the weak scale lies within the Agrawal et al. (ABDS) allowed window of values leading to atoms as we know them. This then favors natural SUSY models over unnatural (SUSY and other) models via a computable probability measure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Gauge symmetry breaking with fluxes and natural Standard Model structure from exceptional GUTs in F-theory

We give a general description of gauge symmetry breaking using vertical and remainder fluxes in 4D F-theory models. The fluxes can break a geometric gauge group to a smaller group and induce chiral matter, even when the larger group admits no chiral matter representations. We focus specifically on applications to realizations of the Standard Model gauge group and chiral matter spectrum through breaking of rigid exceptional gauge groups E 7 , E 6 , which are ubiquitous in the 4D F-theory landscape. Supplemented by an intermediate SU(5) group, these large classes of models give natural constructions of Standard Model-like theories with small numbers of generations of matter in F-theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Selenium (Se) Does Not Reduce Cadmium (Cd) Uptake and Translocation in Rice (Oryza sativa L.) in Naturally Occurred Se-Rich Paddy Fields with a High Geological Background of Cd

This study examined the selenium (Se) and cadmium (Cd) uptake by rice from soil and analyzed the relationship between Se and Cd in naturally occurred Se-rich paddy fields with a high geological background of Cd. Significant correlations were observed between soil Se and plant biomass Se, but not between soil Cd and plant biomass Cd. High concentrations of Cd were detected in rice plants and particularly in rice grains, suggesting potential health risks to human. Contrary to results from other previous studies, our results showed that high soil Se did not reduce Cd uptake by rice, although it decreased the availability of Cd in soil. Rather, soil Se and internal Se pool in rice were positively correlated to the transfer of Cd from root to straw. The effect of Se on the uptake and translocation of Cd in rice in field is therefore different from those in pot experiments.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Evaporation due to infrared heating and natural convection

The results obtained from a drying experiment under infrared heating are compared to those obtained from correlations for the mass transfer coefficients, which are commonly used to obtain evaporation rates for drying applications. It was shown that the mass transfer coefficients evaluated by natural convection correlations are approximately ten times lower than those measured under infrared (IR) exposure. In this work, an attempt to explain this discrepancy, which has been also observed in other studies and explained on the basis of thermal radiation effects, optical properties of NMP are presented and the implications of the IR and near infrared (NIR) spectrum on the thermal radiation effects and ensuing evaporation rates are discussed. The results show that expected raise in the film temperature, which would be due to the thermal radiation effects, cannot be used to describe the measured evaporation rates for this solvent. Therefore, this study provides important evaporation mass flux data, which cannot be predicted using traditional correlations, for the design of IR assisted drying systems used in membrane fabrication.

42 ENGINEERING↗

DOE OSTI2023

A data-driven framework for permeability prediction of natural porous rocks via microstructural characterization and pore-scale simulation

Understanding the microstructure–property relationships of porous media is of great practical significance, based on which macroscopic physical properties can be directly derived from measurable microstructural informatics. However, establishing reliable microstructure–property mappings in an explicit manner is difficult, due to the intricacy, stochasticity, and heterogeneity of porous microstructures. In this paper, a data-driven computational framework is presented to investigate the inherent microstructure–permeability linkage for natural porous rocks, where multiple techniques are integrated together, including microscopy imaging, stochastic reconstruction, microstructural characterization, pore-scale simulation, feature selection, and data-driven modeling. A large number of 3D digital rocks with a wide porosity range are acquired from microscopy imaging and stochastic reconstruction techniques. A broad variety of morphological descriptors are used to quantitatively characterize pore microstructures from different perspectives, and they compose the raw feature pool for feature selection. Here high-fidelity lattice Boltzmann simulations are conducted to resolve fluid flow passing through porous media, from which reliable permeability references are obtained. The optimal feature set that best represents permeability is identified through a performance-oriented feature selection process, upon which a cost-effective surrogate model is rapidly fitted to approximate the microstructure-permeability mapping via data-driven modeling. This surrogate model exhibits great advantages over empirical/analytical formulas in terms of prediction accuracy and generalization capacity, which can predict reliable permeability values spanning four orders of magnitude. Besides, feature selection also greatly enhances the interpretability of the data-driven prediction model, from which new insights into the mechanism of how microstructural characteristics determine intrinsic permeability are obtained.

58 GEOSCIENCES↗