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DOE OSTI2020

Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution

Significance Increasing global population, urbanization, and climate change pose tremendous constraints on water availability. While membrane processes offer attractive, energy-efficient options, transformative advances in membrane technology are needed to enable reuse of poor-quality waters from diverse sources. This work brings fundamental understanding of solute–surface interactions to membrane phenomena, including selectivity and fouling. Molecular simulations reveal limitations of traditional predictive measures of solute–surface partitioning, suggesting alternative thermodynamic signatures for solute binding that highlight the contextual nature of hydrophobicity. An inverse design algorithm provides a tool to pattern membrane nanoscale chemistry to optimize solute affinity and selectivity. This work demonstrates how simulations can inform practical materials design for sustainable water treatment and, more broadly, many technologies involving water-mediated solute–surface interactions.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Stability of hydrides in sub-Neptune exoplanets with thick hydrogen-rich atmospheres

Many sub-Neptune exoplanets have been believed to be composed of a thick hydrogen-dominated atmosphere and a high-temperature heavier-element-dominant core. From an assumption that there is no chemical reaction between hydrogen and silicates/metals at the atmosphere–interior boundary, the cores of sub-Neptunes have been modeled with molten silicates and metals (magma) in previous studies. In large sub-Neptunes, pressure at the atmosphere–magma boundary can reach tens of gigapascals where hydrogen is a dense liquid. A recent experiment showed that hydrogen can induce the reduction of Fe 2+ in (Mg,Fe)O to Fe 0 metal at the pressure–temperature conditions relevant to the atmosphere–interior boundary. However, it is unclear whether Mg, one of the abundant heavy elements in the planetary interiors, remains oxidized or can be reduced by H. Our experiments in the laser-heated diamond-anvil cell found that heating of MgO + Fe to 3,500 to 4,900 K (close to or above their melting temperatures) in an H medium leads to the formation of Mg 2 FeH 6 and H 2 O at 8 to 13 GPa. At 26 to 29 GPa, the behavior of the system changes, and Mg–H in an H fluid and H 2 O were detected with separate FeH x . The observations indicate the dissociation of the Mg–O bond by H and subsequent production of hydride and water. Therefore, the atmosphere–magma interaction can lead to a fundamentally different mineralogy for sub-Neptune exoplanets compared with rocky planets. The change in the chemical reaction at the higher pressures can also affect the size demographics (i.e., “radius cliff”) and the atmosphere chemistry of sub-Neptune exoplanets.

58 GEOSCIENCES↗

DOE OSTI2019

Exposing novel quark and gluon effects in nuclei

The fundamental theory of the strong interaction -- quantum chromodynamics (QCD) -- provides the foundational framework with which to describe and understand the key properties of atomic nuclei. A deep understanding of the explicit role of quarks and gluons in nuclei remains elusive however, as these effects have thus far been well-disguised by confinement effects in QCD which are encapsulated by a successful description in terms of effective hadronic degrees of freedom. The observation of the EMC effect has provided an enduring indication for explicit QCD effects in nuclei, and points to the medium modification of the bound protons and neutrons in the nuclear medium. Understanding the EMC effect is a major challenge for modern nuclear physics, and several key questions remain, such as understanding its flavor, spin, and momentum dependence. Furthermore, this manuscript provides a contemporary snapshot of our understanding of the role of QCD in nuclei and outlines possible pathways in experiment and theory that will help deepen our understanding of nuclei in the context of QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Hadron scattering, resonances, and QCD

The non-perturbative nature of quantum chromodynamics (QCD) has historically left a gap in our understanding of the connection between the fundamental theory of the strong interactions and the rich structure of experimentally observed phenomena. For the simplest properties of stable hadrons, this is now circumvented with the use of lattice QCD (LQCD). In this talk I discuss a path towards a rigorous determination of few-hadron observables from LQCD. I illustrate the power of the methodology by presenting recently determined scattering amplitudes in the light-meson sector and their resonance content.

Briceno, Raul↗

DOE OSTI2015

FEEDBACK FROM MASSIVE STARS AND GAS EXPULSION FROM PROTO-GLOBULAR CLUSTERS

Globular clusters (GCs) are considerably more complex structures than previously thought, harboring at least two stellar generations that present clearly distinct chemical abundances. Scenarios explaining the abundance patterns in GCs mostly assume that originally the clusters had to be much more massive than today, and that the second generation of stars originates from the gas shed by stars of the first generation (FG). The lack of metallicity spread in most GCs further requires that the supernova-enriched gas ejected by the FG is completely lost within ∼30 Myr, a hypothesis never tested by means of three-dimensional hydrodynamic simulations. In this paper, we use 3D hydrodynamic simulations including stellar feedback from winds and supernovae, radiative cooling and self-gravity to study whether a realistic distribution of OB associations in a massive proto-GC of initial mass M{sub tot} ∼ 10{sup 7} M{sub ⊙} is sufficient to expel its entire gas content. Our numerical experiment shows that the coherence of different associations plays a fundamental role: as the bubbles interact, distort, and merge, they carve narrow tunnels that reach deeper and deeper toward the innermost cluster regions, and through which the gas is able to escape. Our results indicate that after 3 Myr, the feedback from stellar winds is responsible for the removal of ∼40% of the pristine gas, and that after 14 Myr, 99% of the initial gas mass has been removed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Nonunique and nonuniform mapping in few-body Coulomb-explosion imaging

Much of our knowledge of molecular geometry and interaction dynamics comes from indirect measurements of the molecular fragments following breakup. This technique—Coulomb-explosion imaging (CEI), i.e., determining the initial molecular configuration of a system from the momenta of the resulting fragments using knowledge of the particle interactions—is one of the fundamental tools of molecular physics. Moreover, CEI has been a staple of molecular studies for decades. Here we show that one often cannot assign a unique initial configuration to the few-body breakup of a polyatomic molecule given the measurement of the resulting fragments' momenta. Specifically, multiple initial configurations can result in identical momenta for a molecule breaking into three or more parts. Finally, the nonunique and nonuniform mapping from the initial configuration to the measured momenta also significantly complicates the determination of molecular alignment at the time of breakup.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Machine learning the spectral function of a hole in a quantum antiferromagnet

Understanding charge motion in a background of interacting quantum spins is a fundamental problem in quantum many-body physics. The most extensively studied model for this problem is the so-called t-t'-t''-J model, where the determination of the parameter t' in the context of cuprate superconductors is challenging. Here we present a theoretical study of the spectral functions of a mobile hole in the t-t'-t''-J model using two machine-learning techniques: K-nearest neighbor regression (KNN) and a feed-forward neural network (FFNN). We employ the self-consistent Born approximation to generate a dataset of about 1.3 x 10 5 spectral functions. Here we show that, for the forward problem, both methods allow for the accurate and efficient prediction of spectral functions, allowing, e.g., rapid searches through parameter space. Furthermore, we find that for the inverse problem (inferring Hamiltonian parameters from spectra), the FFNN can, but the KNN cannot, accurately predict the model parameters using merely the density of states. Our results suggest that it may be possible to use deep-learning methods to predict materials parameters from experimentally measured spectral functions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Cross-shell excited configurations in the structure of 34 Si

The cross-shell excited states of 34 Si have been investigated via β decays of the 4 − ground state and the 1 + isomeric state of 34 Al. Since the valence protons and valence neutrons occupy different major shells in the ground state as well as the intruder 1 + isomeric state of 34 Al, intruder levels of 34 Si are populated via allowed β decays. Spin assignments to such intruder levels of 34 Si were established through γ-γ angular correlation analysis for the negative-parity states. The configurations of such intruder states play crucial roles in our understanding of the N = 20 shell gap evolution. A configuration interaction model derived from the FSU Hamiltonian was utilized in order to interpret the intruder states in 34 Si. Furthermore, shell model interaction derived from a more fundamental theory with the valence space in medium similarity renormalization group method was also employed to interpret the structure of 34 Si.

20 ≤ A ≤ 38↗

DOE OSTI2024

Medium-assisted enhancement of χ c 1 ( 3872 ) production from small to large colliding systems

Studies of exotic hadrons such as the χ c 1 ( 3872 ) state provide crucial insights into the fundamental force governing the strong interaction dynamics, with an emerging frontier to investigate their production in high energy collisions where a partonic medium is present. The latest experimental measurements from the Large Hadron Collider show an intriguing evolution pattern of the χ c 1 ( 3872 ) -to- ψ ( 2 S ) yield ratio from proton-proton collisions with increasing multiplicities toward proton-lead and lead-lead collisions. Here we propose a mechanism of medium-assisted enhancement for the χ c 1 ( 3872 ) production, which competes with the more conventional absorption-induced suppression and results in a nonmonotonic trend from small to large colliding systems. Realistic simulations from this model offer a quantitative description of all available data. Predictions are made for the centrality dependence of this observable in PbPb collisions as well as for its system-size dependence from OO and ArAr to XeXe and PbPb collisions. In both cases, a nonmonotonic behavior emerges as the imprint of the competition between enhancement and suppression and can be readily tested by future data. Published by the American Physical Society 2024

Physics↗

DOE OSTI2016

Axial, scalar, and tensor charges of the nucleon from 2+1+1-flavor Lattice QCD

We present results for the isovector axial, scalar, and tensor charges 𝑔$^{𝑢−𝑑}_{𝐴}$, 𝑔$^{𝑢−𝑑}_{𝑆}$, and 𝑔$^{𝑢−𝑑}_{𝑇}$ of the nucleon needed to probe the Standard Model and novel physics. The axial charge is a fundamental parameter describing the weak interactions of nucleons. The scalar and tensor charges probe novel interactions at the TeV scale in neutron and nuclear 𝛽-decays, and the flavor-diagonal tensor charges 𝑔$^{𝑢}_{𝑇}$, 𝑔$^{𝑑}_{𝑇}$, and 𝑔$^{𝑠}_{𝑇}$ are needed to quantify the contribution of the quark electric dipole moment (EDM) to the neutron EDM. The lattice-QCD calculations were done using nine ensembles of gauge configurations generated by the MILC Collaboration using the highly improved staggered quarks action with 2+1+1 dynamical flavors. These ensembles span three lattice spacings 𝑎 ≈0.06,0.09, and 0.12 fm and light-quark masses corresponding to the pion masses 𝑀 𝜋 ≈ 135,225, and 315 MeV. High-statistics estimates on five ensembles using the all-mode-averaging method allow us to quantify all systematic uncertainties and perform a simultaneous extrapolation in the lattice spacing, lattice volume, and light-quark masses for the connected contributions. Our final estimates, in the $\overline{MS}$ scheme at 2 GeV, of the isovector charges are 𝑔$^{𝑢−𝑑}_{𝐴}$ = 1.195⁢(33)⁢(20), 𝑔$^{𝑢−𝑑}_{𝑆}$ = 0.97⁢(12)⁢(6), and 𝑔$^{𝑢−𝑑}_{𝑇}$ = 0.987⁢(51)⁢(20). The first error includes statistical and all systematic uncertainties except that due to the extrapolation Ansatz, which is given by the second error estimate. Combining our estimate for 𝑔$^{𝑢−𝑑}_{𝑆}$ with the difference of light quarks masses (𝑚 𝑑 − 𝑚 𝑢 ) QCD = 2.67⁢(35) MeV given by the Flavor Lattice Average Group, we obtain (𝑀 𝑁 − 𝑀 𝑃 ) QCD = 2.59⁢(49) MeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Fermi Surface Nesting and Phonon Frequency Gap Drive Anomalous Thermal Transport

The lattice thermal conductivity, k L , of typical metallic and nonmetallic crystals decreases rapidly with increasing temperature because phonons interact more strongly with other phonons than they do with electrons. Using first principles calculations, we show that k L can become nearly independent of temperature in metals that have nested Fermi surfaces and large frequency gaps between acoustic and optic phonons. Then, the interactions between phonons and electrons become much stronger than the mutual interactions between phonons, giving the fundamentally different k L behavior. This striking trend is revealed here in the group V transition metal carbides, vanadium carbide, niobium carbide, and tantalum carbide, and it should also occur in several other metal compounds. As a result, this work gives insights into the physics of heat conduction in solids and identifies a new heat flow regime driven by the interplay between Fermi surfaces and phonon dispersions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

ChatBLAS: The First AI-Generated and Portable BLAS Library

We present ChatBLAS, the first AI-generated and portable Basic Linear Algebra Subprograms (BLAS) library on different CPU/GPU configurations. The purpose of this study is (i) to evaluate the capabilities of current large language models (LLMs) to generate a portable and HPC library for BLAS operations and (ii) to define the fundamental practices and criteria to interact with LLMs for HPC targets to elevate the trustworthiness and performance levels of the AI-generated HPC codes. The generated C/C++ codes must be highly optimized using device-specific solutions to reach high levels of performance. Additionally, these codes are very algorithm-dependent, thereby adding an extra dimension of complexity to this study. We used OpenAI’s LLM ChatGPT and focused on vector-vector BLAS level-1 operations. ChatBLAS can generate functional and correct codes, achieving high-trustworthiness levels, and can compete or even provide better performance against vendor libraries.

Valero Lara, Pedro↗

DOE OSTI2022

Machine learning reveals key ion selectivity mechanisms in polymeric membranes with subnanometer pores

Designing single-species selective membranes for high-precision separations requires a fundamental understanding of the molecular interactions governing solute transport. Here, we comprehensively assess molecular-level features that influence the separation of 18 different anions by nanoporous cellulose acetate membranes. Our analysis identifies the limitations of bulk solvation characteristics to explain ion transport, highlighted by the poor correlation between hydration energy and the measured permselectivity (R 2 = 0.37). Entropy-enthalpy compensation, spanning 40 kilojoules per mole, leads to a free-energy barrier (ΔG‡) variation of only ~8 kilojoules per mole across all anions. We apply machine learning to elucidate descriptors for energetic barriers from a set of 126 collected features. Notably, electrostatic features account for 75% of the overall features used to describe ΔG‡, despite the relatively uncharged state of cellulose acetate. Our work presents an approach for studying ion transport across nanoporous membranes that could enable the design of ion-selective membranes.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Probing Nuclear Gluons with Heavy Flavor Production at EIC

The nuclear modifications of the parton densities in different regions of x (EMC effect, antishadowing, shadowing) reveal aspects of the fundamental QCD substructure of nucleon interactions in the nucleus. Here, we study the feasibility of measuring nuclear gluon densities at large x using open heavy flavor production (charm, beauty) in DIS at EIC. This in- cludes (a) charm production rates and kinematic dependences; (b) charm reconstruction at large x B using exclusive and inclusive modes, enabled by particle identification and vertex detection; (c) impact of inclusive charm data on nuclear gluon density.

EMC effect↗

DOE OSTI2013

Final Report: Searches for New Physics Phenomena in Hadronic Jet Production in the early ATLAS data

The project is using the data taken during the early running period of the Large Hadron Collider (LHC) at CERN in Geneva, Switzerland to explore the fundamental properties and the basic interactions of matter in a yet unexplored energy regime. The central goal is to search for unexpected “new physics” phenomena using the data taken with the ATLAS detector in proton proton collisions at a center of mass energy of 8 TeV. For this purpose the production rates and the angular distributions of hadronic jets are studiess which have, of all high energy processes at a hadron collider, the largest production rates. Measurements of multi-jet quantities provide unique access to the kinematic region at highest energies and, thus, unique potential to discover new physics phenomena, not explained by the Standard Model of particle physics. The project is performed in collaboration with Dr. Michael Begel from Brookhaven National Laboratory (BNL).

Wobisch, Markus↗

DOE OSTI2014

Fundamental studies of energy-and hole/electron- transfer in hydroporphyrin architectures

The long-term objective of the Bocian/Holten/Lindsey research program is to design, synthesize, and characterize tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy, and separate charge with high efficiency and in a manner compatible with current and future solar-energy conversion schemes. The synthetic tetrapyrroles include porphyrins and hydroporphyrins; the latter classes of molecules encompass analogues of the naturally occurring chlorophylls and bacteriochlorophylls (e.g., chlorins, bacteriochlorins, and their derivatives). The attainment of the goals of the research program requires the close interplay of molecular design and synthesis (Lindsey group), static and time-resolved optical spectroscopic measurements (Holten group), and electrochemical, electron paramagnetic resonance, and resonance Raman studies, as well as density functional theory calculations (Bocian Group). The proposed research encompasses four interrelated themes: (1) Determination of the rates of ground-state hole/electron transfer between (hydro)porphyrins in multipigment arrays as a function of array size, distance between components, linker type, site of linker connection, and frontier molecular orbital composition. (2) Examination of excited-state energy transfer among hydroporphyrins in multipigment arrrays, including both pairwise and non-adjacent transfer, with a chief aim to identify the relative contributions of through-space (Förster) and through-bond (Dexter) mechanisms of energy transfer, including the roles of site of linker connection and frontier molecular orbital composition. (3) Elucidation of the role of substituents in tuning the spectral and electronic properties of bacteriochlorins, with a primary aim of learning how to shift the long-wavelength absorption band deeper into the near-infrared region. (4) Continued development of the software package PhotochemCAD for spectral manipulations and calculations through the compilation of a database of spectra for naturally occurring and synthetic hydroporphyrins. The availability of such data should augment efforts in the design of light-harvesting systems where spectral coverage in the red and near-infrared regions is desired. Collectively, the proposed studies will provide fundamental insights into molecular properties, interactions, and processes relevant to the design of molecular architectures for solar-energy conversion. The accomplishment of these goals is only possible through a highly synergistic program that encompasses molecular design, synthesis, and characterization.

14 SOLAR ENERGY↗

DOE OSTI2016

Microemulsions and Aggregation Formation in Extraction Processes for Used Nuclear Fuel: Thermodynamic and Structural Studies

Advanced nuclear fuel cycles rely on successful chemical separation of various elements in the used fuel. Numerous solvent extraction (SX) processes have been developed for the recovery and purification of metal ions from this used material. However, the predictability of process operations has been challenged by the lack of a fundamental understanding of the chemical interactions in several of these separation systems. For example, gaps in the thermodynamic description of the mechanism and the complexes formed will make predictions very challenging. Recent studies of certain extraction systems under development and a number of more established SX processes have suggested that aggregate formation in the organic phase results in a transformation of its selectivity and efficiency. Aggregation phenomena have consistently been interfering in SX process development, and have, over the years, become synonymous with an undesirable effect that must be prevented. This multiyear, multicollaborative research effort was carried out to study solvation and self-organization in non-aqueous solutions at conditions promoting aggregation phenomena. Our approach to this challenging topic was to investigate extraction systems comprising more than one extraction reagent where synergy of the metal ion could be observed. These systems were probed for the existence of stable microemulsions in the organic phase, and a number of high-end characterization tools were employed to elucidate the role of the aggregates in metal ion extraction. The ultimate goal was to find connections between synergy of metal ion extraction and reverse micellar formation. Our main accomplishment for this project was the expansion of the understanding of metal ion complexation in the extraction system combining tributyl phosphate (TBP) and dibutyl phosphoric acid (HDBP). We have found that for this system no direct correlation exists for the metal ion extraction and the formation of aggregates, meaning that the metal ion is not solubilized in a reverse micelle core. Rather we have found solid evidence that the metal ions are extracted and coordinated by the organic ligands as suggested by classic SX theories. However, we have challenged the existence of mixed complexes that have been suggested to exist in this particular extraction system. Most importantly we have generated a wealth of information and trained students on important lab techniques and strengthened the collaboration between the DOE national laboratories and US educational institution involved in this work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Search for New Light Bosons in Higgs Boson Decays

The Standard Model (SM) of particle physics is a theory that summarizes our current knowledge about the most fundamental constituents of matter and interactions between them. The Higgs boson is a central part of the SM as it provides masses to all other particles. After many decades of searches for it, on the 4th of July 2012 CERN announced a discovery of a new particle by CMS and ATLAS collaborations at the Large Hadron Collider (LHC). The properties of the new particle and the properties of the Higgs boson predicted by the SM are consistent at the level of precision of current measurements. The extensive physics program of the LHC experiments includes searches for new physics beyond the SM which complement further precision measurements of the properties of the new particle. These searches may lead to earlier confirmation that the particle is not the SM Higgs boson in case the new physics is found. This dissertation is dedicated to a search for decays of the newly discovered particle to pairs of new light bosons, each of which decays into the μ+μ- final state. The data set corresponds to an integrated luminosity of 5.3 fb^-1 of proton-proton collisions at √s = 7 TeV, recorded by the CMS experiment at the LHC in 2011. No excess of events above the SM predictions is observed. A model-independent upper limit of 0.86 fb on the product of the cross section times branching fraction times acceptance is set. The obtained limit is applicable to models where the new light bosons have lifetimes corresponding to flight distances within a few cm from the proton beamline before their decay. The recipe for application of the results to an arbitrary model with the same final state is provided. Interpretation of the results in the context of two benchmark models significantly surpasses the sensitivity of previous similar searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗