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DOE OSTI2017

Magnetic field devices for neutron spin transport and manipulation in precise neutron spin rotation measurements

The neutron spin is a critical degree of freedom for many precision measurements using low-energy neutrons. Fundamental symmetries and interactions can be studied using polarized neutrons. Parity-violation (PV) in the hadronic weak interaction and the search for exotic forces that depend on the relative spin and velocity, are two questions of fundamental physics that can be studied via the neutron spin rotations that arise from the interaction of polarized cold neutrons and unpolarized matter. The Neutron Spin Rotation (NSR) collaboration developed a neutron polarimeter, capable of determining neutron spin rotations of the order of 10 -7 rad per meter of traversed material. This paper describes two key components of the NSR apparatus, responsible for the transport and manipulation of the spin of the neutrons before and after the target region, which is surrounded by magnetic shielding and where residual magnetic fields need to be below 100 μG. These magnetic field devices, called input and output coils, provide the magnetic field for adiabatic transport of the neutron spin in the regions outside the magnetic shielding while producing a sharp nonadiabatic transition of the neutron spin when entering/exiting the low-magnetic-field region. In addition, the coils are self contained, forcing the return magnetic flux into a compact region of space to minimize fringe fields outside. The design of the input and output coils is based on the magnetic scalar potential method.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Strange Mesons and Gluonic Excitations

In the standard model of particle physics, the interactions between the fundamental constituents of nuclear matter, quarks and gluons, are governed by the theory of Quantum Chromodynamics (QCD). A central goal of nuclear physics is to understand how hadrons, such as protons and neutrons, are formed from these underlying quark and gluon degrees of freedom. A hadron is primarily constructed from three quarks or a quark-antiquark pair; however, the theory of QCD allows for much more exotic configurations. One of the predicted exotic configurations is known as a hybrid meson, which contains an excited gluonic field in addition to the usual quark-antiquark pair. This project aims to search for and study these gluonic excitations using the Gluonic Excitation (GlueX) experiment at Jefferson Lab in Newport News, VA. The discovery potential of the experiment will be significantly extended by studying the quark flavor composition of the meson spectrum through the completion and use of an enhanced detector to identify mesons containing strange quarks. The unprecedented statistical precision of the data collected at GlueX will allow us to search for a pattern of light-quark hybrid mesons, providing new insight into the interactions that bind the fundamental quarks and gluons into the hadrons we observe in nature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

The Role of Solvent Heterogeneity in Determining the Dispersion Interaction Between Nanoassemblies

Understanding fundamental nanoassembly processes on intermediate scales beween the molecular and the continuum requires an in-depth analysis of the coupling between particle interactions and molecular detail. This is because the discrete nature of the solvent becomes comparable to the characteristic length scales of assembly molecular fluctuations. Utilizing the spatial density resonse of a solvent to a surface in conjunction with the Clausius-Mossotti equation, we present a simple theory relating the discrete nature of solvent to dispersion interactions. Our study reveals that dispersion interactions are indeed sensitive to the spatial variation of solvent density, manifesting in dramatic deviations in van der Waals forces from the conventional formulation (e.g. with uniform solvent density). This study provides the first steps toward incorporating molecular scale principles that underlie hydration forces where the detailed nature of solvent responses play a significant role.

dispersion interaction↗

DOE OSTI2020

Parity- and Time-Reversal-Violating Nuclear Forces

Parity-violating and time-reversal conserving (PVTC) and parity-violating and time-reversal-violating (PVTV) forces in nuclei form only a tiny component of the total interaction between nucleons. The study of these tiny forces can nevertheless be of extreme interest because they allow one to obtain information on fundamental symmetries using nuclear systems. The PVTC interaction derives from the weak interaction between the quarks inside nucleons and nuclei, therefore the study of PVTC effects opens a window on the quark-quark weak interaction. The PVTV interaction is sensitive to more exotic interactions at the fundamental level, in particular to strong CP violation in the Standard Model Lagrangian, or even to exotic phenomena predicted in various beyond-the-Standard-Model scenarios. The presence of these interactions can be revealed either by studying various asymmetries in polarized scattering of nuclear systems, or by measuring the presence of non-vanishing permanent electric dipole moments of nucleons, nuclei and diamagnetic atoms and molecules. In this contribution, we review the derivation of the nuclear PVTC and PVTV interactions within various frameworks. We focus in particular on the application of chiral effective field theory, which allows for a more strict connection with the fundamental interactions at the quark level. We investigate PVTC and PVTV effects induced by these potentials on several few-nucleon observables, such as the longitudinal asymmetries in proton-proton scattering and the 3 He($\vec{n}$,p) 3 H reaction, the radiative neutron-proton capture, and the electric dipole moments of the deuteron and the trinucleon system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Systems for Transducing Entanglement Between Photons and Electron Spins

The transfer of quantum properties and entanglement between photons and matter (transduction) is a major challenge in QIS, especially with regard to networking quantum information processing. In order to overcome this challenge, it is important to know how non-classical light (single or entangled photons) interacts with matter. This project specifically addresses fundamental questions about the interaction of single and entangled photons with molecules and nanostructures to produce electrons with prescribed spin polarizations and pairs of electrons with entangled spins, thus resulting in transduction by addressing two major objectives: (2) In Objective 1, we will investigate the formation of polarization-encoded radical (spin qubit) pairs and molecular triplet states photoexcited by single quantum emitter light sources. (2) In Objective 2, we will demonstrate the use of two entangled photons, generated by spontaneous parametric down conversion (SPDC) or by the coherent biexcitonic states of perovskite NPLs, to produce two entangled radical (spin qubit) pairs or molecular triplet states.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2014

A recipe for free-energy functionals of polarizable molecular fluids

Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximate free-energy functional for each liquid of interest. We present a general recipe for constructing functionals for small-molecular liquids based only on bulk experimental properties and ab initio calculations of a single solvent molecule. This recipe combines the exact free energy of the non-interacting system with fundamental measure theory for the repulsive contribution and a weighted density functional for the short-ranged attractive interactions. We add to these ingredients a weighted polarization functional for the long-range correlations in both the rotational and molecular-polarizability contributions to the dielectric response. We also perform molecular dynamics calculations for the free energy of cavity formation and the high-field dielectric response, and show that our free-energy functional adequately describes these properties (which are key for accurate solvation calculations) for all three solvents in our study: water, chloroform, and carbon tetrachloride.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

A theoretical overview of isospin and EOS effects in heavy-ion reactions at intermediate energies

The isospin dependence of in-medium nuclear effective interactions is a fundamental issue in nuclear physics and has broad ramifications in astrophysics. Its uncertainties, especially the difference of neutron-proton interactions in the isosinglet and isotriplet channels, affect significantly the density and momentum dependence of the isovector single-nucleon potential and nucleon-nucleon short-range correlation in neutron-rich matter. Consequently, the neutron-proton effective mass splitting and the density dependence of nuclear symmetry energy are still rather uncertain. Heavy-ion reactions, especially those involving rare isotopes, are a useful tool for probing the isospin dependence of nuclear effective interactions through 1) the neutron-skin in coordinate and proton-skin in momentum of the initial state of colliding nuclei, 2) the density and momentum dependence of especially the isovector nuclear mean-field as well as 3) the isospin dependence of in-medium nucleon-nucleon cross sections. Observations of neutron stars especially since GW1710817 have also helped us significantly in understanding the isospin dependence of nuclear effective interactions. We summarize here a review talk on these issues given at the 2021 International Workshop on multi-facets of EOS and Clustering. For details we refer the readers to the original publications and references therein.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Understanding hadronic interactions using advanced reconstruction techniques

ProtoDUNE-SP served as the prototype of the future Deep Underground Neutrino Experiment (DUNE). With a total liquid argon mass of 0.77 kt, it stood as the most extensive monolithic single-phase Liquid Argon Time Projection Chamber (LArTPC) ever constructed. Strategically located and operated at CERN, ProtoDUNE-SP benefited from a specialized charged-particle test beam, offering a momentum range of 0.3 - 7 GeV/c. This setup provided a unique opportunity to conduct in-depth studies on hadronic interactions within argon. Hadronic interactions play a fundamental role in neutrino physics, particularly in the intricacies of neutrino detection. We depend on analyzing the outcomes of these interactions to accurately determine both the flavor and energy of the interacting neutrinos. Pions, as one of the primary byproducts of neutrino interactions, are crucial for understanding the overall dynamics and kinematics of these processes. Accurately characterizing and understanding the interaction of pions with argon can significantly enhance the precision of neutrino simulations and measurements.Being a Liquid Argon Time Projection Chamber (LArTPC), ProtoDUNE-SP is distinguished by its ability to produce high-definition images of charged particles as they traverse through the detector's active volume. Yet, accurately reconstructing these particle interactions and determining their kinematic attributes remains a challenging task. The successes of deep learning in diverse domains, especially in image recognition, provide a promising approach for addressing this challenge in ProtoDUNE. This thesis discusses a measurement of the Piplus - argon inelastic cross section in the energy range of 2400 to 3000 MeV, using data taken by protoDUNE during the fall of 2018. Additionally, panoptic segmentation, a machine learning technique, is introduced and validated through its application in the reconstruction of the neutral pion rest mass. The aim is to showcase how these advanced methods can enhance the quality of event reconstruction.

Sarasty Segura, Carlos Eduardo↗

DOE OSTI2021

New insights into fuel blending effects: Intermolecular chemical kinetic interactions affecting autoignition times and intermediate-temperature heat release

Fuel blending effects on chemically-dominated fuel properties, such as gasoline anti-knock quality, are influenced by fundamental chemical kinetic interactions between the blending agent and the base fuel. Historically, quantification of such interactions has focused on changes to the radical pool, including $\dot{O}$H and HO 2 , while intermolecular interactions pertaining to carbonated, non-fuel-specific intermediates are typically overlooked. In this regard, this work aims to derive new insight into intermolecular chemical kinetic interactions that are intrinsic to fuel blending effects via a case study on blends of 0–30% ethanol (by volume) into FGF-LLNL (a multi-component gasoline surrogate for FACE-F research gasoline) using a rapid compression machine at a diluted/stoichiometric fuel loading, compressed pressure of 40 bar and low- to intermediate-temperature regimes that are representative of boosted SI engine operation. Ethanol blending effects on the intermediate temperature heat release (ITHR) of FGF-LLNL are characterized using experimental measurements, where ethanol is found to promote the extent of ITHR and suppress the transition from ITHR to main ignition. Chemical kinetic modeling is undertaken using a recently updated gasoline surrogate model. Sensitivity analyses on ITHR characteristics further corroborate the ethanol blending effects, and highlight the significant dependence of ITHR on both fuel-specific and non-fuel-specific reactions. An approach allowing comprehensive characterization of the complex intermolecular chemical kinetic interactions between constitutes in a fuel blend is then proposed. Application of the approach to FGF-LLNL/E0–E30 reveals that ethanol perturbs the heat release and autoignition characteristics of FGF-LLNL not only by directly changing the $\dot{O}$H and HO 2 radical pools via fuel-specific reactions, but also through intermolecular interactions where participating intermediates can be produced and consumed by various sub-chemistries. Disabling the intermolecular interactions in carbonated species between ethanol and FGF-LLNL sub-chemistries leads to somewhat slower ITHR evolution and lower ignition reactivity. The role of the individual intermolecular interaction is also characterized using the proposed approach. Lastly, implications of intermolecular interactions for future studies that aim to improve model performance are highlighted, where it is found that further investigations on the core C0-C4 chemistry are needed for developing highly accurate chemistry models for complex fuel blends.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Internal Microstructure Dictates Interactions of Polymer-grafted Nanoparticles in Solution

Understanding the effects of polymer brush architecture on particle interactions in solution is requisite to enable the development of functional materials based on self-assembled polymer-grafted nanoparticles (GNPs). Static and dynamic light scattering of polystyrene-grafted silica particle solutions in toluene reveals that the pair interaction potential, inferred from the second virial coefficient, A 2 , is strongly affected by the grafting density, σ, and degree of polymerization, N, of tethered chains. In the limit of intermediate σ (~0.3 to 0.6 nm -2 ) and high N, A 2 is positive and increases with N. This confirms the good solvent conditions and can be qualitatively rationalized on the basis of a pair interaction potential derived for grafted (brush) particles. In contrast, for high σ > 0.6 nm -2 and low N, A 2 displays an unexpected reversal to negative values, thus indicating poor solvent conditions. These findings are rationalized by means of a simple analysis based on a coarse-grained brush potential, which balances the attractive core-core interactions and the excluded volume interactions imparted by the polymer grafts. The results suggest that the steric crowding of polymer ligands in dense GNP systems may fundamentally alter the interactions between brush particles in solution and highlight the crucial role of architecture (internal microstructure) on the behavior of hybrid materials. The effect of grafting density also illustrates the opportunity to tailor the physical properties of hybrid materials by altering geometry (or architecture) rather than a variation of the chemical composition.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Shock and contact interaction with a simple cubic array of particles

Shock-particle interaction is a fundamental pillar of multiphase compressible flows that has been studied at length for many decades. However, little attention has been paid to the interaction of particles with a contact interface that follows a shock in shock tube experiments and applications relating to blast waves. Presently, the phenomenon is studied at the microscale via particle resolved simulations of shock contact systems interacting with a structured array of particles as well as isolated particles. Simulations are conducted at particle volume fractions of 0%, 5%, 10%, 20%, and 40% at three contact Mach numbers. Additionally, the diaphragm position is varied, which controls the timing of the shock arrival time in relation to the contact arrival time. The modification to the drag on these stationary particles by the contact is analyzed and compared to the compressible Maxey–Riley–Gatignol model, which is adequate for the single particle cases but does not account for fluid mediated particle–particle interactions.

Mechanics↗

NASA NTRS2002

Line intensities of the phosphine dyad at 10 mu m

Over 1,000 measured line intensities of phosphine are reported for the 830 to 1310 cm-1 region that contains the two lowest fundamentals in Coriolis interaction.

line intensities PH3 infrared fundamentals dyad↗

DOE OSTI2015

Extensive site-directed mutagenesis reveals interconnected functional units in the alkaline phosphatase active site

Enzymes enable life by accelerating reaction rates to biological timescales. Conventional studies have focused on identifying the residues that have a direct involvement in an enzymatic reaction, but these so-called ‘catalytic residues’ are embedded in extensive interaction networks. Although fundamental to our understanding of enzyme function, evolution, and engineering, the properties of these networks have yet to be quantitatively and systematically explored. We dissected an interaction network of five residues in the active site of Escherichia coli alkaline phosphatase. Analysis of the complex catalytic interdependence of specific residues identified three energetically independent but structurally interconnected functional units with distinct modes of cooperativity. From an evolutionary perspective, this network is orders of magnitude more probable to arise than a fully cooperative network. From a functional perspective, new catalytic insights emerge. Further, such comprehensive energetic characterization will be necessary to benchmark the algorithms required to rationally engineer highly efficient enzymes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Fragility of ferromagnetic double exchange interactions and pressure tuning of magnetism in 3 d - 5 d double perovskite Sr 2 FeOsO 6

The ability to tune exchange (magnetic) interactions between 3d transition metals in perovskite structures has proven to be a powerful route to discovery of novel properties. Here we demonstrate that the introduction of 3d-5d exchange pathways in double perovskites enables additional tunability, a result of the large spatial extent of 5d wave functions. Using x-ray probes of magnetism and structure at high pressure, we show that compression of Sr2FeOsO6 drives an unexpected continuous change in the sign of Fe-Os exchange interactions and a transition from antiferromagnetic to ferrimagnetic order. We analyze the relevant electron-electron interactions, shedding light into fundamental differences with the more thoroughly studied 3d-3d systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Controlling the interaction between optical solitons using periodic dispersion variations in an optical fibre

This paper considers interaction between two fundamental optical solitons in an optical fibre with a periodically varying dispersion. Numerical simulation results indicate that, by properly adjusting the modulation period, one can change the type of interaction between solitons. We consider three particular cases: the fission of a soliton pair into two separate pulses, the generation of an intense pulse as a result of the fusion of two solitons and the formation of a coupled state of two solitons (soliton molecule). The present findings demonstrate the possibility of controlling the number and group velocity of solitons using passive single-mode optical fibres. (nonlinear optical phenomena)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Non-resonant Nanoscale Extreme Light Confinement

A wide spectrum of photonics activities Sandia is engaged in such as solid state lighting, photovoltaics, infrared imaging and sensing, quantum sources, rely on nanoscale or ultrasubwavelength light-matter interactions (LMI). The fundamental understanding in confining electromagnetic power and enhancing electric fields into ever smaller volumes is key to creating next generation devices for these programs. The prevailing view is that a resonant interaction (e.g. in microcavities or surface-plasmon polaritions) is necessary to achieve the necessary light confinement for absorption or emission enhancement. Here we propose new paradigm that is non-resonant and therefore broadband and can achieve light confinement and field enhancement in extremely small areas [~(λ/500)^2 ]. The proposal is based on a theoretical work[1] performed at Sandia. The paradigm structure consists of a periodic arrangement of connected small and large rectangular slits etched into a metal film named double-groove (DG) structure. The degree of electric field enhancement and power confinement can be controlled by the geometry of the structure. The key operational principle is attributed to quasistatic response of the metal electrons to the incoming electromagnetic field that enables non-resonant broadband behavior. For this exploratory LDRD we have fabricated some test double groove structures to enable verification of quasistatic electronic response in the mid IR through IR optical spectroscopy. We have addressed some processing challenges in DG structure fabrication to enable future design of complex sensor and detector geometries that can utilize its non-resonant field enhancement capabilities.].

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1996

Advanced Air Traffic Management Research (Human Factors and Automation): NASA Research Initiatives in Human-Centered Automation Design in Airspace Management

NASA has initiated a significant thrust of research and development focused on providing the flight crew and air traffic managers automation aids to increase capacity in en route and terminal area operations through the use of flexible, more fuel-efficient routing, while improving the level of safety in commercial carrier operations. In that system development, definition of cognitive requirements for integrated multi-operator dynamic aiding systems is fundamental. The core processes of control and the distribution of decision making in that control are undergoing extensive analysis. From our perspective, the human operators and the procedures by which they interact are the fundamental determinants of the safe, efficient, and flexible operation of the system. In that perspective, we have begun to explore what our experience has taught will be the most challenging aspects of designing and integrating human-centered automation in the advanced system. We have performed a full mission simulation looking at the role shift to self-separation on board the aircraft with the rules of the air guiding behavior and the provision of a cockpit display of traffic information and an on-board traffic alert system that seamlessly integrates into the TCAS operations. We have performed and initial investigation of the operational impact of "Dynamic Density" metrics on controller relinquishing and reestablishing full separation authority. (We follow the assumption that responsibility at all times resides with the controller.) This presentation will describe those efforts as well as describe the process by which we will guide the development of error tolerant systems that are sensitive to shifts in operator work load levels and dynamic shifts in the operating point of air traffic management.

Corker, Kevin M.↗

DOE OSTI2022

Inferring plant–plant interactions using remote sensing

Rapid technological advancements and increasing data availability have improved the capacity to monitor and evaluate Earth's ecology via remote sensing. However, remote sensing is notoriously ‘blind’ to fine-scale ecological processes such as interactions among plants, which encompass a central topic in ecology. Here, we discuss how remote sensing technologies can help infer plant–plant interactions and their roles in shaping plant-based systems at individual, community and landscape levels. At each of these levels, we outline the key attributes of ecosystems that emerge as a product of plant–plant interactions and could possibly be detected by remote sensing data. We review the theoretical bases, approaches and prospects of how inference of plant–plant interactions can be assessed remotely. At the individual level, we illustrate how close-range remote sensing tools can help to infer plant–plant interactions, especially in experimental settings. At the community level, we use forests to illustrate how remotely sensed community structure can be used to infer dominant interactions as a fundamental force in shaping plant communities. At the landscape level, we highlight how remotely sensed attributes of vegetation states and spatial vegetation patterns can be used to assess the role of local plant–plant interactions in shaping landscape ecological systems. Synthesis . Remote sensing extends the domain of plant ecology to broader and finer spatial scales, assisting to scale ecological patterns and search for generic rules. Robust remote sensing approaches are likely to extend our understanding of how plant–plant interactions shape ecological processes across scales—from individuals to landscapes. Combining these approaches with theories, models, experiments, data-driven approaches and data analysis algorithms will firmly embed remote sensing techniques into ecological context and open new pathways to better understand biotic interactions.

59 BASIC BIOLOGICAL SCIENCES↗