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Scattering and Diffraction of Electromagnetic Radiation: An Effective Probe to Material Structure

Scattered electromagnetic waves from material bodies of different forms contain, in an intricate way, precise information on the intrinsic, geometrical and physical properties of the objects. Scattering theories, ever deepening, aim to provide dependable interpretation and prediction to the complicated interaction of electromagnetic radiation with matter. There are well-established multiple-scattering formulations based on classical electromagnetic theories. An example is the Generalized Multi-particle Mie-solution (GMM), which has recently been extended to a special version ̶ the GMM-PA approach, applicable to finite periodic arrays consisting of a huge number (e.g., >>106) of identical scattering centers [1]. The framework of the GMM-PA is nearly complete. When the size of the constituent unit scatterers becomes considerably small in comparison with incident wavelength, an appropriate array of such small element volumes may well be a satisfactory representation of a material entity having an arbitrary structure. X-ray diffraction is a powerful characterization tool used in a variety of scientific and technical fields, including material science. A diffraction pattern is nothing more than the spatial distribution of scattered intensity, determined by the distribution of scattering matter by way of its Fourier transform [1]. Since all linear dimensions entered into Maxwell's equations are normalized by wavelength, an analogy exists between optical and X-ray diffraction patterns. A large set of optical diffraction patterns experimentally obtained can be found in the literature [e.g., 2,3]. Theoretical results from the GMM-PA have been scrutinized using a large collection of publically accessible, experimentally obtained Fraunhofer diffraction patterns. As far as characteristic structures of the patterns are concerned, theoretical and experimental results are in uniform agreement; no exception has been found so far. Closely connected with the spatial distribution of scattered intensities are cross sections, such as for extinction, scattering, absorption, and radiation pressure, as a critical type of key quantity addressed in most theoretical and experimental studies of radiative scattering. Cross sections predicted from different scattering theories are supposed to be in general agreement. For objects of irregular shape, the GMM-PA solutions can be compared with the highly flexible Discrete Dipole Approximation (DDA) [4,5] when dividing a target to no more than ~106 unit cells. Also, there are different ways to calculate the cross sections in the GMM-PA, providing an additional means to examine the accuracy of the numerical solutions and to unveil potential issues concerning the theoretical formulations and numerical aspects. To solve multiple scattering by an assembly of material volumes through classical theories such as the GMM-PA, the radiative properties of the component scatterers, the complex refractive index in particular, must be provided as input parameters. When using a PA to characterize a material body, this involves the use of an adequate theoretical tool, an effective medium theory, to connect Maxwell's phenomenogical theory with the atomistic theory of matter. In the atomic theory, one regards matter as composed of interacting particles (atoms and molecules) embedded in the vacuum [6]. However, the radiative properties of atomic-scaled particles are known to be substantially different from bulk materials. Intensive research efforts in the fields of cluster science and nanoscience attempt to bridge the gap between bulk and atom and to understand the transition from classical to quantum physics. The GMM-PA calculations, which place virtually no restriction on the component-particle size, might help to gain certain insight into the transition.

Xu, Yu-Lin↗

Amorphous K–Co–Mo–S x Chalcogel: A Synergy of Surface Sorption and Ion-Exchange

Chalcogel represents a unique class of meso- to macroporous nanomaterials that offer applications in energy and environmental pursuits. We report the synthesis of an ion-exchangeable amorphous chalcogel using a nominal composition of K 2 CoMo 2 S 10 (KCMS) at room temperature is reported. Synchrotron X-ray pair distribution function (PDF), X-ray absorption near-edge structure (XANES), and extended X-ray absorption fine structure (EXAFS) reveal a plausible local structure of KCMS gel consisting of Mo 5+ 2 and Mo 4+ 3 clusters in the vicinity of di/polysulfides which are covalently linked by Co 2+ ions. The ionically bound K + ions remain in the percolating pores of the Co–Mo–S covalent network. XANES of Co K-edge shows multiple electronic transitions, including quadrupole (1s→3d), shakedown (1s→4p + MLCT), and dipole allowed 1s→4p transitions. Remarkably, despite a lack of regular channels as in some crystalline solids, the amorphous KCMS gel shows ion-exchange properties with UO 2 2+ ions. Additionally, it also presents surface sorption via [S∙∙∙∙UO 2 2+ ] covalent interactions. Overall, this study underscores the synthesis of quaternary chalcogels incorporating alkali metals and their potential to advance separation science for cations and oxo-cationic species by integrating a synergy of surface sorption and ion-exchange.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Noise Radiation from Single and Multiple Rod Configurations

Acoustic measurements were performed on single and multiple rod configurations to study the effect of Reynolds number, surface roughness, freestream turbulence, proximity and wake interference on the radiated noise. The Reynolds number ranged from 3.8 x 10(exp 3) to 10(exp 5). Directivity measurements were performed to determine how well the dipole assumption for the radiation of vortex shedding noise holds for the different model configurations tested. The dependence of the peak Sound Pressure Level on velocity was also examined. Several concepts for the reduction of the noise radiating from cylindrical rods were tested. It was shown that wire wraps and collar distributions could be used to significantly reduce the noise radiating from rods in tandem configurations.

Hutcheson, Florence V.↗

Distributed magnetic field positioning system using code division multiple access

An apparatus and methods for a magnetic field positioning system use a fundamentally different, and advantageous, signal structure and multiple access method, known as Code Division Multiple Access (CDMA). This signal architecture, when combined with processing methods, leads to advantages over the existing technologies, especially when applied to a system with a large number of magnetic field generators (beacons). Beacons at known positions generate coded magnetic fields, and a magnetic sensor measures a sum field and decomposes it into component fields to determine the sensor position and orientation. The apparatus and methods can have a large `building-sized` coverage area. The system allows for numerous beacons to be distributed throughout an area at a number of different locations. A method to estimate position and attitude, with no prior knowledge, uses dipole fields produced by these beacons in different locations.

Prigge, Eric A.↗

Microwave emission from a sunspot. I - Implications for the sunspot magnetic structure

The magnetic field strength of a sunspot can be determined from the gyroresonance brightness temperature spectrum by using the property that microwave brightness is limited above a frequency given by an integer-multiple of the gyrofrequency. This concept is used to find the radial distribution of the magnetic field at the coronal base of a sunspot in the active region NOAA 4741. It is shown that the o-mode emission must arise primarily from the second harmonic of the gyrofrequency, and that the third harmonic is responsible for the x-mode emission. An expression is given to describe the radial distribution of magnetic fields at the coronal base of a sunspot. Coronal magnetic fields are found to originate mainly in the photospheric umbral region. Finally, while it is possible to approximate roughly the derived vertical variation of magnetic fields by means of a dipole model, the radial field distribution at coronal heights is determined to be more confined than predicted by this model.

Lee, Jeongwoo W.↗

Electron beam control for barely separated beams

A method for achieving independent control of multiple beams in close proximity to one another, such as in a multi-pass accelerator where coaxial beams are at different energies, but moving on a common axis, and need to be split into spatially separated beams for efficient recirculation transport. The method for independent control includes placing a magnet arrangement in the path of the barely separated beams with the magnet arrangement including at least two multipole magnets spaced closely together and having a multipole distribution including at least one odd multipole and one even multipole. The magnetic fields are then tuned to cancel out for a first of the barely separated beams to allow independent control of the second beam with common magnets. The magnetic fields may be tuned to cancel out either the dipole component or tuned to cancel out the quadrupole component in order to independently control the separate beams.

43 PARTICLE ACCELERATORS↗

Deployable Wide-Aperture Array Antennas

Inexpensive, lightweight array antennas on flexible substrates are under development to satisfy a need for large-aperture antennas that can be stored compactly during transport and deployed to full size in the field. Conceived for use aboard spacecraft, antennas of this type also have potential terrestrial uses . most likely, as means to extend the ranges of cellular telephones in rural settings. Several simple deployment mechanisms are envisioned. One example is shown in the figure, where the deployment mechanism, a springlike material contained in a sleeve around the perimeter of a flexible membrane, is based on a common automobile window shade. The array can be formed of antenna elements that are printed on small sections of semi-flexible laminates, or preferably, elements that are constructed of conducting fabric. Likewise, a distribution network connecting the elements can be created from conventional technologies such as lightweight, flexible coaxial cable and a surface mount power divider, or preferably, from elements formed from conductive fabrics. Conventional technologies may be stitched onto a supporting flexible membrane or contained within pockets that are stitched onto a flexible membrane. Components created from conductive fabrics may be attached by stitching conductive strips to a nonconductive membrane, embroidering conductive threads into a nonconductive membrane, or weaving predetermined patterns directly into the membrane. The deployable antenna may comprise multiple types of antenna elements. For example, thin profile antenna elements above a ground plane, both attached to the supporting flexible membrane, can be used to create a unidirectional boresight radiation pattern. Or, antenna elements without a ground plane, such as bow-tie dipoles, can be attached to the membrane to create a bidirectional array such as that shown in the figure. For either type of antenna element, the dual configuration, i.e., elements formed of slots in a conductive membrane, can also be used. Finally, wide bandwidth antennas or arrays can be formed in which the principal direction of radiation is in the plane of the membrane. For this embodiment, the set of elements on the membrane is arranged to form one or more traveling wave antennas. In this case, a nonconductive form of the perimeter springlike material is required to provide the deploying force.

Fink, Patrick W.↗

Chandra X-Ray Observatory Observations of the Globular Cluster M28 and its Milisecond Pulsar PSR B1821-24

We report here the results of the first Chandra X-Ray Observatory observations of the globular cluster M28 (NGC 6626). We detect 46 X-ray sources, of which 12 lie within 1 core radius of the center. We show that the apparently extended X-ray core emission seen with the ROSAT HRI is due to the superposition of multiple discrete sources, for which we determine the X-ray luminosity function down to a limit of about 6 x 10(exp 30) ergs/s. We measure the radial distribution of the X-ray sources and fit it to a King profile finding a core radius of r(sub c,X) approx. = 5 11". We measure for the first time the unconfused phase-averaged X-ray spectrum of the 3.05 ms pulsar B1821-24 and find that it is best described by a power law with photon index Gamma approx. = 1.2. We find marginal evidence of an emission line centered at 3.3 keV in the pulsar spectrum, which could be interpreted as cyclotron emission from a corona above the pulsar s polar cap if the magnetic field is strongly different from a centered dipole. The unabsorbed pulsar flux in the 0.1 - 8.0 keV band is approx. = 3.5 x 10(exp -13) ergs/s sq cm. We present spectral analyses of the five brightest unidentified sources. Based on the spectral parameters of the brightest of these sources, we suggest that it is a transiently accreting neutron star in a low-mass X-ray binary, in quiescence. Fitting its spectrum with a hydrogen neutron star atmosphere model yields the effective temperature T(sub eff, sup infinity) = 90(sup +30, sub -10) eV and the radius R(sub NS, sup infinity) = 14.5(sup +6.9, sub -3.8) km. In addition to the resolved sources, we detect fainter, unresolved X-ray emission from the central core. Using the Chandra-derived positions, we also report on the result of searching archival Hubble Space Telescope data for possible optical counterparts.

Becker, Werner↗

Deep Interior Mission: Imaging the Interior of Near-Earth Asteroids Using Radio Reflection Tomography

Near-Earth asteroids are important exploration targets since they provide clues to the evolution of the solar system. They are also of interest since they present a clear danger to Earth. Our mission objective is to image the internal structure of two NEOs using radio reflection tomography (RRT) in order to explore the record of asteroid origin and impact evolution, and to test the fundamental hypothesis that some NEOs are rubble piles rather than consolidated bodies. Our mission s RRT technique is analogous to doing a CAT scan of the asteroid from orbit. Closely sampled radar echoes are processed to yield volumetric maps of mechanical and compositional boundaries, and to measure interior material dielectric properties. The RRT instrument is a radar that operates at 5 and 15 MHz with two 30-m (tip-to-tip) dipole antennas that are used in a cross-dipole configuration. The radar transmitter and receiver electronics have heritage from JPL's MARSIS contribution to Mars Express, and the antenna is similar to systems used in IMAGE and LACE missions. The 5-MHz channel is designed to penetrate greater than 1 km of basaltic rock, and 15-MHz penetrates a few hundred meters or more. In addition to RRT volumetric imaging, we use redundant color cameras to explore the surface expressions of unit boundaries, in order to relate interior radar imaging to what is observable from spacecraft imaging and from Earth. The camera also yields stereo color imaging for geology and RRT-related compositional analysis. Gravity and high fidelity geodesy are used to explore how interior structure is expressed in shape, density, mass distribution and spin. Ion thruster propulsion is utilized by Deep Interior to enable tomographic radar mapping of multiple asteroids. Within the Discovery AO scheduling parameters we identify two targets, S-type 1999 ND43 (approximately 500 m diameter) and V-type 3908 Nyx (approximately 1 km), asteroids whose compositions bracket the diversity of solar system materials that we are likely to encounter, from undifferentiated to highly evolved. The 5-15 MHz radar is capable of probing more primitive bodies (e.g. comets or C-types) that may be available given other launch schedules. 5 MHz radar easily penetrates, with the required SNR , greater than 1 km of basalt (a good analog for Nyx). Basalt has a greater loss tangent than expected for most asteroids, although iron-rich M-types are probably not appropriate targets. 15 MHz radar penetrates the outer approximately 100 m of rocky 1 km asteroids and the deep interiors of comets. Laboratory studies of the most common NE0 materials expected (S-, C- and V-type meteorite analogs) will commence in 2005.

Safaeinili, A.↗

Laser-driven, ion-scale magnetospheres in laboratory plasmas. II. Particle-in-cell simulations

Ion-scale magnetospheres have been observed around comets, weakly magnetized asteroids, and localized regions on the Moon and provide a unique environment to study kinetic-scale plasma physics, in particular in the collision-less regime. In this work, we present the results of particle-in-cell simulations that replicate recent experiments on the large plasma device at the University of California, Los Angeles. Using high-repetition rate lasers, ion-scale magnetospheres were created to drive a plasma flow into a dipolar magnetic field embedded in a uniform background magnetic field. The simulations are employed to evolve idealized 2D configurations of the experiments, study highly resolved, volumetric datasets, and determine the magnetospheric structure, magnetopause location, and kinetic-scale structures of the plasma current distribution. We show the formation of a magnetic cavity and a magnetic compression in the magnetospheric region, and two main current structures in the dayside of the magnetic obstacle: the diamagnetic current, supported by the driver plasma flow, and the current associated with the magnetopause, supported by both the background and driver plasmas with some time-dependence. From multiple parameter scans, we show a reflection of the magnetic compression, bounded by the length of the driver plasma, and a higher separation of the main current structures for lower dipolar magnetic moments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Chandra X-Ray Observatory Observations of the Globular Cluster M28 and its Millisecond Pulsar PSR B1821-24

We report here the results of the first Chandra X-Ray Observatory observations of the globular cluster M28 (NGC 6626). We detect 46 X-ray sources of which 12 lie within one core radius of the center. We show that the apparently extended X-ray core emission seen with the ROSAT HRI is due to the superposition of multiple discrete sources for which we determine the X-ray luminosity function down to a limit of about 6 x 10(exp 30) erg/s. We measure the radial distribution of the X-ray sources and fit it to a King profile finding a core radius of r(sub c,x) approx. 11 sec. We obtain the best-fit mass of the X-ray sources to be M(sub x) approx. 1.9 solar masses. We measure for the first time the unconfused phase-averaged X-ray spectrum of the 3.05-ms pulsar B1821-24 and find it best described by a power law with photon-index Gamma approx. equal to 1.2. We find marginal evidence of an emission line centered at 3.3 kev in the pulsar spectrum, which could be interpreted as cyclotron emission from a corona above the pulsar's polar cap if the the magnetic field is strongly different from a centered dipole. The unabsorbed pulsar flux in the 0.5-8.0 keV band is approx. 3.5 x 10(exp -13) ergs/s/sq cm. We present spectral analyses of the 5 brightest unidentified sources. Based on the spectral parameters of the brightest of these sources, we suggest that it is a transiently accreting neutron star in a low-mass X-ray binary, in quiescence. Fitting its spectrum with a hydrogen neutron star atmosphere model yields the effective temperature T(sup infinity)(sub eff) = 90(sup +30)(sub -10) eV and the radius R(sup infinity)(sub NS) = 14.5(sup +6.9)(sub -3.8) km. In addition to the resolved sources, we detect fainter, unresolved X-ray emission from the central core. Using the Chandra-derived positions, we also present a preliminary report on the result of searching archival Hubble Space Telescope data for possible optical counterparts.

Becker, Werner↗

A parametric analysis of oilfield design factors affecting the detectability and characterization of electrically conductive hydrofracks

Electrical responses in the vicinity of energized steel-cased well sources offer significant potential for monitoring induced fractures. However, the high complexity of well-fracture-host models spanning multiple length scales compels analysts to simplify their numerical models due to enormous computational costs. This consequently limits our understanding regarding monitoring capabilities and the limitations of electrical measurements on realistic hydraulically fracturing systems. In this paper, we use the hierarchical finite element approach to construct geoelectric models in which geometrically complex fractures and steel-cased wells are discretely represented in 3D conducting media without sacrificing the model realism and computation efficiency. We have discovered systematic numerical analyses of the electrical responses to evaluate the influences of borehole material conductivity and the source type as well as the effects of well geometry, conductivity contrast, source location, fracture growth, and fracture propagation. Furthermore, the numerical results indicate that the borehole material property has a strong control on the electrical potentials along the production and monitoring wells. The monopole source located at a steel-cased well results in a current density distribution that decays away from the source location throughout the well length, whereas the dipole source produces a current density that dominates mainly along the dipole length. Moreover, the conductivity contrast between the fractures and host does not change the overall pattern of the electrical potentials but varies its amplitude. The fracture models near different well systems indicate that the well geometry controls the entire distribution of potentials, while the characteristics of the voltage difference profiles along the wells before and after fracturing are insensitive to the well geometry and the well in which the source is located. Further, the hydraulic-fracturing models indicate that the voltage differences along the production well before and after fracturing have strong sensitivity to fracture growth and fracture set propagation.

58 GEOSCIENCES↗

A Measurement of the Neutron Electromagnetic Form Factor Ratio from a Rosenbluth Technique with Simultaneous Detection of Neutrons and Protons

The internal structure of protons and neutrons provides insight into both the dynamical behavior of the constitute quarks and gluons, and emergent properties of the nucleons (such as mass, spin, and electromagnetic distributions). Elastic electron-nucleon scattering can probe the elastic electromagnetic form factors of the nucleon. The electric and magnetic form factors, respectively, encode information about the internal charge and magnetization distributions within the nucleon. Precision data for these form factors, over a broad range of the four-momentum transfer squared, Q^2, can benchmark theoretical models describing the strong interaction of nuclear physics. The Super BigBite Spectrometer (SBS) program in Hall A at Jefferson Lab, is a series of high-precision experiments which seek to significantly extend the Q^2 reach of previous data for the nucleon electromagnetic form factors. The first two experiments of this program are known as G_M^n and the neutron Two Photon Exchange (nTPE) and the data were collected from October 2021 to February 2022. Both experiments were conducted with the simultaneous measurement of D(e,e'n) and D(e,e'p) reactions for quasi-elastic electron-deuteron scattering. The scattered electrons were detected in the BigBite Spectrometer, which features multiple large-acceptance Gas Electron Multiplier (GEM) detectors. The Super BigBite Spectrometer provided simultaneous detection of scattered nucleons, and utilized a large acceptance dipole magnet and Hadron Calorimeter (HCal). The G_M^n experiment provides precision measurements of the neutron magnetic form factor, via the ratio method, over a Q^2 range of 3.0 to 13.5 (GeV/c)2. From this data analysis, preliminary values for G_M^n/µ_n G_D are extracted. For Q^2=4.48 (GeV/c)2 we find G_M^n/µ_n G_D=0.9546±0.0132 and for Q^2=4.476 (GeV/c)2 we find G_M^n/µ_n G_D=0.9563±0.0110. These preliminary G_M^n/µ_n G_D values are more precise than existing world data in this Q^2 regime and are consistent with the most recent parameterization of the G_M^n/µ_n G_D world data. The nTPE experiment provides a first measurement of the neutron Rosenbluth Slope and seeks to quantify the two-photon exchange(TPE) contribution to elastic electron-neutron scattering at a fixed Q^2=4.5 (GeV/c)2 with two different beam energies and scattering angle values. For data of the proton form factor ratio, µ_p G_E^p/G_M^p, significant discrepancies exist between values obtained from Rosenbluth Separation and polarization transfer measurement, particularly at large Q^2, and TPE contributions are thought to resolve this discrepancy. The impacts of TPE contributions have not yet been experimentally established for the neutron. From the data analysis presented in this dissertation, a preliminary result for the neutron Rosenbluth Slope is found as S^n=(G_E^n )^2/t_n (G_M^n )^2=0.0916±0.0476 for Q^2=4.48 (GeV/c)2. This value of the neutron Rosenbluth Slope is consistent with the world data extrapolation and the absence of large TPE corrections.

Wertz, Ezekiel [Thomas Jefferson National Accelera↗

Correlated prompt fission data in transport simulations

Detailed information on the fission process can be inferred from the observation, modeling and theoretical understanding of prompt fission neutron and γ-ray observables. Beyond simple average quantities, the study of distributions and correlations in prompt data, e.g., multiplicity-dependent neutron and γ-ray spectra, angular distributions of the emitted particles, n -n, n - γ, and γ - γ correlations, can place stringent constraints on fission models and parameters that would otherwise be free to be tuned separately to represent individual fission observables. The FREYA and CGMF codes have been developed to follow the sequential emissions of prompt neutrons and γ rays from the initial excited fission fragments produced right after scission. Both codes implement Monte Carlo techniques to sample initial fission fragment configurations in mass, charge and kinetic energy and sample probabilities of neutron and γ emission at each stage of the decay. This approach naturally leads to using simple but powerful statistical techniques to infer distributions and correlations among many observables and model parameters. The comparison of model calculations with experimental data provides a rich arena for testing various nuclear physics models such as those related to the nuclear structure and level densities of neutron-rich nuclei, the γ-ray strength functions of dipole and quadrupole transitions, the mechanism for dividing the excitation energy between the two nascent fragments near scission, and the mechanisms behind the production of angular momentum in the fragments, etc. Beyond the obvious interest from a fundamental physics point of view, such studies are also important for addressing data needs in various nuclear applications. The inclusion of the FREYA and CGMF codes into the MCNP6.2 and MCNPX - PoliMi transport codes, for instance, provides a new and powerful tool to simulate correlated fission events in neutron transport calculations important in nonproliferation, safeguards, nuclear energy, and defense programs. Here, this review provides an overview of the topic, starting from theoretical considerations of the fission process, with a focus on correlated signatures. It then explores the status of experimental correlated fission data and current efforts to address some of the known shortcomings. Numerical simulations employing the FREYA and CGMF codes are compared to experimental data for a wide range of correlated fission quantities. The inclusion of those codes into the MCNP6.2 and MCNPX - PoliMi transport codes is described and discussed in the context of relevant applications. The accuracy of the model predictions and their sensitivity to model assumptions and input parameters are discussed. Lastly, a series of important experimental and theoretical questions that remain unanswered are presented, suggesting a renewed effort to address these shortcomings.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Precision Measurements of the Neutron Magnetic Form Factor to High Momentum Transfer using Durand's Method

Protons and neutrons, collectively known as nucleons, along with electrons, constitute the funda- mental building blocks of the visible universe. Understanding their internal structure is crucial for addressing key scientific questions about our origin and existence. Elastic electron-nucleon scatter- ing provides insights into the spatial distributions of charge and current within nucleons through their electromagnetic form factors. Accurate knowledge of these form factors over a broad range of Q2, the squared four-momentum transfer in the scattering process, reveals details about the nucleon’s internal structure. However, high-Q2 data of the nucleon electromagnetic form factor is scarce due to the challenges associated with such measurements. This thesis reports preliminary results from high-precision measurements of the neutron magnetic form factor (Gn M ) to unprecedented Q2 using Durand’s method, also known as the “ratio” method. Systematic errors are greatly reduced by extracting Gn M from the ratio of neutron-coincident (D(e, e'n)) to proton-coincident (D(e, e'p)) quasi-elastic electron scattering from deuteron. The scattered electrons were detected in the BigBite spectrometer, which features multiple Gas Elec- tron Multiplier (GEM) layers with large active area for high-precision tracking at very high rates. Simultaneous nucleon detection was performed by the Super BigBite spectrometer, which utilizes a dipole magnet with large solid angle acceptance at forward angles and a novel hadron calorimeter with very high and comparable detection efficiencies for both protons and neutrons. This setup could handle very high luminosity, making high-Q2 measurements feasible. Data were collected at five Q2 points: 3, 4.5, 7.4, 9.9, and 13.6 (GeV/c)2. Preliminary results are reported for all, with the lowest two Q2 points in good agreement with existing world data, while the higher points significantly extend the Q2 range in which Gn M is known accurately. The precision of the highest Q2 point is expected to remain unmatched for years to come.

Datta, Provakar↗

Amphiphile conformation impacts aggregate morphology and solution structure across multiple lengthscales

Although the self-assembly of amphiphiles is well-studied in aqueous solutions, much less is understood about the fundamental driving forces and structure property relationships in non-polar media. In recent work [Journal of Physical Chemistry B, 2020, 124, 10822.] the authors have studied a series of malonomide-based amphiphiles that are relevant to liquid-liquid extraction. That work demonstrated that aggregation is largely driven by local dipole-dipole interactions between molecules. Here, we build upon this observation to develop a more detailed understanding of how the balance of dipole-dipole interactions (controlled by conformation) and molecular architecture influences the morphology of the aggregates across lengthscales. Using constrained molecular dynamics about key degrees of freedom, we demonstrate that the conformation of N,N-dimethyl,N,N-dioctylhexylethoxy malonamide (DMDOHEMA) and N,N-dimethyl,N,N-dibutyltetradecyl malonamide (DMDBTDMA) has a significant impact upon self-association - where appropriate conformational sampling is essential. To quantify the aggregate morphology, several graph theoretic and persistent homology based properties are determined. The former examines the patterns of intermolecular interactions within clusters, while the latter examines the 3-dimensional spatial distribution. Based upon these analyses, we find that the morphology of aggregates, particularly at higher malonamide concentration, depends on a balance of dipole alignment and alkyl tail sterics. Dipole alignment encourages linear patterns of the intermolecular interactions within aggregates, while the alkyl tail steric interactions between the malonamide result in noticeably less linear aggregates for DMDOHEMA than DMDBTDMA. This is reflected in the spatial distribution, where more holes or voids exist between extractants within the DMDOHEMA that distribute within the solution in more of a "swiss cheese" arrangement as opposed to the more filamentous distribution of DMBDTDMA. This study links conformation and molecular structure to the morphology of amphiphile assemblies, and serves as a basis for ongoing study of multicomponent amphiphile solutions with polar and other solutes, and how these impact aggregation phenomena.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reorganization of Water at Aqueous Aluminum Chloride (AlCl 3 ) Interfaces: Vibrational Sum Frequency Generation and Molecular Dynamics Simulations

AlCl 3 hydration states and complexation are not well understood both in solutions and at the air–aqueous interface despite their potential significance in natural waters and their industrial and energy-related applications. Here, we investigated Al 3+ and Cl – ion behaviors in an AlCl 3 aqueous bulk solution and at the air–aqueous interface using interface-selective vibrational sum frequency generation (SFG), Raman and infrared spectroscopies, molecular dynamics (MD) simulation, as well as molecular-informed reduced modeling. Our reduced modeling reveals relatively long-range effects for Al 3+ as compared to monovalent ions such as Na + indicating that the interfacial depth of trivalent ions can be significantly larger than that of monovalent ions at the air–water interface. MD simulations reveal interfacial stratification and multiple layering of the ions. Compression of the Al 3+ and Cl – distributions with increasing concentrations from 0.5 to 2.5 m is also observed in the subsurface regions. Significant SSP- and PPP-polarized SFG OH spectral intensity increases are observed from 0.5 to 1.5 m and 0.5 to 2.5 m, respectively, indicative of interfacial depth increases and a change in average orientation above 1.5 m. Extensive evaluation of SFG spectra, Fresnel-corrected using several approaches, shows the same trends. The nonmonotonic trend points to a changing structure in surface and subsurface water orientation and hydrogen bonding environment generally consistent with the MD simulation of stratification and water orientation changes. Furthermore, solvent-shared ion pairing is implicated with MD simulation radial distribution analysis and consistent with infrared spectral identification of the hexaaqua aluminum ion in the solution phase. Spectral evidence of a strong Al 3+ hydration shell and the acidic behavior of the Al 3+ ions is obvious in the Raman and infrared spectra of the bulk solution. In conclusion, we show that the MD dipole potential is directly related to the MD second-order susceptibility of the interface, χ SFG–MD (2) , both of which correlate up to ∼35 Å with the spectral observations of increasing and then saturating intensities, suggesting that both ion stratification and interfacial depth determine the water orientations at an air–water interface of 1-3 electrolyte solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗