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At least 109 records · Page 6

A 5 per cent measurement of the Hubble–Lemaître constant from Type II supernovae

ABSTRACT The most stringent local measurement of the Hubble–Lemaître constant from Cepheid-calibrated Type Ia supernovae (SNe Ia) differs from the value inferred via the cosmic microwave background radiation (Planck+ΛCDM) by ∼5σ. This so-called Hubble tension has been confirmed by other independent methods, and thus does not appear to be a possible consequence of systematic errors. Here, we continue upon our prior work of using Type II supernovae to provide another, largely independent method to measure the Hubble–Lemaître constant. From 13 SNe II with geometric, Cepheid, or tip of the red giant branch (TRGB) host-galaxy distance measurements, we derive H$_0= 75.4^{+3.8}_{-3.7}$ km s−1 Mpc−1 (statistical errors only), consistent with the local measurement but in disagreement by ∼2.0σ with the Planck+ΛCDM value. Using only Cepheids (N = 7), we find H$_0 = 77.6^{+5.2}_{-4.8}$ km s−1 Mpc−1, while using only TRGB (N = 5), we derive H$_0 = 73.1^{+5.7}_{-5.3}$ km s−1 Mpc−1. Via 13 variants of our data set, we derive a systematic uncertainty estimate of 1.5 km s−1 Mpc−1. The median value derived from these variants differs by just 0.3 km s−1 Mpc−1 from that produced by our fiducial model. Because we only replace SNe Ia with SNe II – and we do not find statistically significant difference between the Cepheid and TRGB H0 measurements – our work reveals no indication that SNe Ia or Cepheids could be the sources of the ‘H0 tension.’ We caution, however, that our conclusions rest upon a modest calibrator sample; as this sample grows in the future, our results should be verified.

79 ASTRONOMY AND ASTROPHYSICS↗

Revised Kimberlina Groundwater Simulations

Kimberlina Groundwater Qaulity Simulations (Version 3: 2015 October) by Lawrence Livermore National Labratory. Submitted to the EDX team at the National Energy Technology Laboratory for research use. This dataset contains 562 updated groundwater quality simulations based on the Kimberlina site. It is a six-layer model including the aquifers and aquitards inbetween the ground surface and the reservoir. The input files and associated leakage information for these simulations are included in the zip file "nrap_kim_well31_fluxes and inputs.tar.gz". These 562 simulations are the successful results out of 1000 monte carlo simulations, with time length greater than 5 years. Each simulation consists 6 output files, therefore, there are 3372 files (6*562) in total. One single example simulation of full time length (200 year) is also provided in the zip file "single_simulation_200yr_sim0012.tar.gz". These 6 groundwater quality parameters are: - pH (use absolute value) - TDS (mg/kg) - Pressure (Pa) - CO2 Liquid Saturation (fraction range 0.0-1.0) - CO2 Gas Concentration (mol/L) - CO2 Liquid Concentration (mol/kg) Their correponding file names, take the first simulation for example, are: ph0001.ntab (for pH) , tds0001.ntab (for TDS), usnt0001.p.ntab (for pressure), usnt0001.s_liquid.ntab (for liquid saturation), usnt0001.c_co2_gas.ntab (for CO2 gas concentration) and usnt0001.c_co2_liquid.ntab (for CO2 liquid concentration). Each output file contains at least 19 columns (variables). The total number of columns depends on the simulation time length. The column data include the information of numerical records, geologic location and sizes and the simulated parameter values over time. The first 13 variables are about numerical records and relative geologic information for a simulation grid: 1. index: simulation index 2. i: the ith grid of x-axis 3. j: the jth grid of y-axis 4. k: the kth grid of z-axis 5. element_ref: element type reference 6. nuft_ind: nuft index 7. x: grid location in the x axis direction 8. y: grid location in the y axis direction 9. z: grid location in the z axis direction 10. dx: grid length in the x axis direction 11. dy: grid length in the y axis direction 12. dz: grid length in the z axis direction 13. volume: volume of the simulation grid The rest (14, 15, 16...) variables are the simulated parameter values over time, take pH as an example, are: 14. ph000y: initial pH value. 15. ph001y: simulated pH value at the end of the 1st year. 16. ph002y: simulated pH value at the end of the 2nd year. ... (and so on)... The zip input files have the input fluxes of brine and CO2 (in kg/s) allocated to model layers 1,2,3 and 5 (layers 4 and 6 are assumed to be no-flow aquitards) through the following nodes: (src1 WELL 7 7 25 25 10 32) #Etchegoin (src2 WELL 7 7 25 25 33 72) #Macoma Chanac (src3 WELL 7 7 25 25 73 83) #Santa Margarita Mclure (src4 WELL 7 7 25 25 84 89) #Fruitvale Round Mountain (aquitard) (src5 WELL 7 7 25 25 90 96) #Olcese Sand (thief zone) (src6 WELL 7 7 25 25 97 99) #tremblor Freeman (aquitard) ex: brn1 is assigned to src 1 from i=(7,7), j=(25,25), k=(10,32) Edited by Ya-Mei Yang at National Energy Technology Laboratory

brine leakage↗

Designing transparent conductors using forbidden optical transitions

Many semiconductors present weak or forbidden transitions at their fundamental band gaps, inducing a widened region of transparency. This occurs in high-performing n-type transparent conductors (TCs) such as Sn-doped In 2 O 3 (ITO); however, thus far, the presence of forbidden transitions has been neglected in the search for new p-type TCs. To address this, we first compute high-throughput absorption spectra across ~18, 000 semiconductors, showing that over half exhibit forbidden or weak optical transitions at their band edges. Next, we demonstrate that compounds with highly localized band-edge states are more likely to present forbidden transitions. Lastly, we search this set for p-type and n-type TCs with forbidden transitions and, by performing defect calculations, propose unexplored TC candidates such as ambipolar BeSiP 2 , p-type wurtzite BAs, and n-type Ba 2 InGaO 5 , among others. In conclusion, we share our dataset and recommend that future screenings for optical properties consider the impact of forbidden transitions.

36 MATERIALS SCIENCE↗

Alkali-Metal Interlocking of 2D V 4 O 10 Sheets Defines Discretized Interlayer Shear Relationships

Low-dimensional materials manifest structural anisotropy, quantum confinement, and tightly bound excitonic states, which make them attractive building blocks that can be assembled within three-dimensional laterally stitched heterostructures, stacked van der Waals solids, and complex moiré superlattices. Ion intercalation in the galleries between layered materials provides a means of modifying interlayer separation and coupling, but it is also known to drive the shearing of the layers. In this article, we explore the distinct ligand coordination environments afforded by vanadyl oxygens of singular [V 4 O 10 ] sheets and examine how the size, polarizability, and stoichiometry of Group I cations sandwiched between such layers determine the interlocking of the sheets in stacked structures. Based on the topochemical insertion of alkali-metal ions into the layered λ-V 2 O 5 , we identify seven types of guest ion coordination sites discretized into four distinct regimes of interlayer shear in units of half octahedral widths. The coordination preferences of intercalated cations govern how they interlock 2D [V 4 O 10 ] sheets and engender specific shear conformations. We present evidence that static and dynamic disorder in guest ion arrangement modulate the magnetic structure of the intercalated compounds based on electrostatic polarization, localization of charge and spin density, and lattice distortion. The results illustrate the use of topochemical ion insertion to modulate stacking relationships and magnetic transition characteristics.

36 MATERIALS SCIENCE↗

Discovery of two-dimensional binary nanoparticle superlattices using global Monte Carlo optimization

Binary nanoparticle (NP) superlattices exhibit distinct collective plasmonic, magnetic, optical, and electronic properties. Here, we computationally demonstrate how fluid-fluid interfaces could be used to self-assemble binary systems of NPs into 2D superlattices when the NP species exhibit different miscibility with the fluids forming the interface. We develop a basin-hopping Monte Carlo (BHMC) algorithm tailored for interface-trapped structures to rapidly determine the ground-state configuration of NPs, allowing us to explore the repertoire of binary NP architectures formed at the interface. By varying the NP size ratio, interparticle interaction strength, and difference in NP miscibility with the two fluids, we demonstrate the assembly of an array of exquisite 2D periodic architectures, including AB-, AB 2 -, and AB 3 -type monolayer superlattices as well as AB-, AB 2 -, A 3 B 5 -, and A 4 B 6 -type bilayer superlattices. Our results suggest that the interfacial assembly approach could be a versatile platform for fabricating 2D colloidal superlattices with tunable structure and properties.

36 MATERIALS SCIENCE↗

The dark energy survey supernova program: investigating beyond-ΛCDM

We report constraints on a variety of non-standard cosmological models using the full 5-yr photometrically classified type Ia supernova sample from the Dark Energy Survey (DES-SN5YR). Both Akaike Information Criterion (AIC) and Suspiciousness calculations find no strong evidence for or against any of the non-standard models we explore. When combined with external probes, the AIC and Suspiciousness agree that 11 of the 15 models are moderately preferred over Flat-|$\Lambda$|CDM suggesting additional flexibility in our cosmological models may be required beyond the cosmological constant. We also provide a detailed discussion of all cosmological assumptions that appear in the DES supernova cosmology analyses, evaluate their impact, and provide guidance on using the DES Hubble diagram to test non-standard models. An approximate cosmological model, used to perform bias corrections to the data holds the biggest potential for harbouring cosmological assumptions. We show that even if the approximate cosmological model is constructed with a matter density shifted by |$\Delta \Omega _{\rm m}\sim 0.2$| from the true matter density of a simulated data set the bias that arises is subdominant to statistical uncertainties. Nevertheless, we present and validate a methodology to reduce this bias.

79 ASTRONOMY AND ASTROPHYSICS↗

Offloading Calculations to Computational Storage Devices: Spark and HDFS [Slides]

The objective is to evaluate the capabilities of multiple CSDs (provided by NDG Systems) using Hadoop Filesystem and Apache Spark. The independent variables are: number of CSDs, 0, 1, 2, 4, or 6; size of dataset, 1 GB, 5 GB, 10 GB; type of dataset, one large file with all of the data, 10 files, 100 files. The dependent variables are: job time; execution time. the constants are operations on the dataset.

97 MATHEMATICS AND COMPUTING↗

Trickier than It Looks: Isomerization between Five- and Six-Coordinated Zinc in Heterometallic Li 2 Zn 2 Molecule

This report describes the synthesis and characterization of two hetero bi metallic Li–Zn coordination isomers [Li 2 Zn 2 (tbaoac) 6 ] (tbaoac = tert -butyl acetoacetato) that have been isolated separately by the same stoichiometric reaction run in different organic solvents. The 6-coordinated zinc isomer ( 6-Zn ) was synthesized in acetone with high yield, while the 5-coordinated one ( 5-Zn ) was readily obtained from ethanol. The 5-Zn isomer has a low solubility in organic solvents such as alkanes and haloalkanes, while its 6-Zn counterpart exhibits a good solubility in almost all common solvents. Two isomeric molecules feature similar centrosymmetric tetranuclear cyclic assemblies, which are different in their arrangement of tbaoac ligands. While all ligands act as μ 2 -type in the structure of 5-Zn , the two tbaoac groups chelating Li appear as μ 3 -type in 6-Zn , thus providing an additional coordination for Zn ions. However, the real structural transformation between these isomers was shown to be more complex than simply making or breaking a couple of Zn–O bonds. X-ray single-crystal structure analysis, powder X-ray diffraction, multinuclear NMR, DART mass spectrometry, ICP-OES analysis, and TGA have been employed for the characterization of the isomers. The combination of powder X-ray diffraction and 1 H NMR investigation revealed that 6-Zn isomer can be quantitatively transformed to 5-Zn in ethanol, while the reverse conversion instantly takes place in acetone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NiGa 2 O 4 interfacial layers in NiO/Ga 2 O 3 heterojunction diodes at high temperature

NiO/Ga 2 O 3 heterojunction diodes have attracted attention for high-power applications, but their high temperature performance and reliability remain underexplored. Here, we report the time evolution of the electrical properties in the widely studied p-NiO/n-Ga 2 O 3 heterojunction diodes and formation of NiGa 2 O 4 interfacial layers at high temperatures. Results of our thermal cycling experiment show an initial leakage current increase which stabilizes after sustained thermal load, due to reactions at the NiO–Ga 2 O 3 interface. High-resolution TEM microstructure analysis of the devices after thermal cycling indicates that the NiO–Ga 2 O 3 interface forms a ternary compound at high temperatures, and thermodynamic calculations suggest the formation of the spinel NiGa 2 O 4 layer between NiO and Ga 2 O 3 . First-principles defect calculations find that NiGa 2 O 4 shows low p-type intrinsic doping and hence can serve to limit electric field crowding at the interface. Vertical NiO/ Ga 2 O 3 diodes with intentionally grown 5 nm thin spinel-type NiGa 2 O 4 interfacial layers show an excellent device ON/OFF ratio of >10 10 (± 3 V), V ON of ~1.9 V, and increased breakdown voltage of ~1.2 kV for an initial unoptimized 300 lm diameter device. These p–n heterojunction diodes are promising for high-voltage, high temperature applications.

30 DIRECT ENERGY CONVERSION↗

Periodic Narrowband Radio Wave Emissions and Inward Plasma Transport at Saturn's Magnetosphere

The abrupt brightening of an Energetic Neutral Atom (ENA) blob or cloud has been interpreted as plasma injection in the Kronian magnetosphere (termed ENA injection herein). Morphologically, there appears to be two types of abrupt ENA cloud brightening: (1) the brightening of a large cloud usually seen at distances >10–12 R {sub s} (R {sub s} ∼ 60,268 km) in the midnight or postmidnight region; (2) the brightening of a smaller cloud usually seen at distances <10–12 R {sub s} around 21–03 magnetic local time. Among many radio waves observed at Saturn, type 2 ENA injections correlate best with the 5 kHz narrowband (NB) waves. Using Cassini Ion and Neutral Camera (INCA) and Radio and Plasma Wave Science (RPWS) data, we examine the periodicities of the type 2 ENA injections and the 5 kHz NB emissions as well as their cross-correlations, which have been previously used to measure the lag times or phase differences. Because correlational analysis can only establish linear relationships, we also use mutual information to establish linear and nonlinear relationships. On average, the peak of the 5 kHz NB emission lags those of the type 2 ENA injection by about a few minutes to 2 hr. The injection of hot plasma to the inner magnetosphere can lead to temperature anisotropy, which can generate electrostatic upper hybrid waves, which upon encountering the high-density gradient at the outer edge of the Enceladus density torus, can mode convert to Z mode and then to O mode. The 5 kHz NB waves commonly propagate in the O mode.

79 ASTRONOMY AND ASTROPHYSICS↗

Artificial cathode electrolyte interphase for improving high voltage cycling stability of thick electrode with Co-free 5 V spinel oxides

Spinel-type cathode LiNi 0.5 Mn 1.5 O 4 (LNMO) has intrigued the transportation industry due to its high operating voltage and total elimination of the expensive cobalt element. However, LNMO cathode with high mass loading (> 3 mAh/cm 2 in areal capacity) has suffered from excessive capacity degradation upon long cycling. Here, a robust Al 2 O 3 surface layer is introduced to the thick LNMO electrode via atomic layer deposition (ALD). The capacity retention in full cells with the graphite anode is improved from 46.3% to 75.3% after 300 cycles with cutoff voltage up to 4.85 V, while enabling average Coulombic efficiency of 99.9% during the cycling. The post-mortem analyses reveal that the Al 2 O 3 surface layer would convert to Al-O-F /Al-F species upon cycling, offering stable interphase to protect the cathode material. Furthermore, these results demonstrate the significance of surface modification enabling high voltage cathode for next-generation LIBs.

25 ENERGY STORAGE↗

Linking NH$^+_4$ motion to magnetism in molecular multiferroic (NH 4 ) 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)]: A neutron vibrational spectroscopy study

Here, we present a neutron vibrational spectroscopy study to investigate the influence of NH$^+_4$ motion on the magnetism in [(NH 4 ) 1–x K x ] 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)]. The parent compounds, (NH 4 ) 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)] (x = 0) and K 2 ⁡[FeCl 5 ⁢(H 2 ⁢O)]⁢(x = 1) are isostructural at room temperature, yet displaying drastically different magnetic and multiferroic behavior. K 2 ⁡[FeCl 5 ⁢(H 2 ⁢O)] is nonmultiferroic with type-A collinear antiferromagnetic structure below T N ≈ 14.06 K, whereas (NH 4 ) 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)] is a type-II multiferroic with incommensurate cycloidal spin structure below T FE ≈ 6.8 K. A recent study of the dielectric, structure, and magnetic properties in the mixed [(NH 4 ) 1–x ⁢K x ] 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)] shows that a small amount of potassium substitution to replace NH$^+_4$ transforms the spin structure from incommensurate cycloidal (x ≤ 0.06) into commensurate collinear antiferromagnetic (x ≥ 0.15), indicating NH$^+_4$ is essential to the emergent phenomena observed in this molecular multiferroic compound. Our vibrational spectroscopy study reveals that NH$^+_4$ libration and torsion motion exhibit substantial temperature dependence at low temperatures. The intensity of NH$^+_4$ libration and torsion modes increases slightly at 5 K in comparison with data at 25 K behaving like a magnon, indicating that they are coupled to the magnetism in (NH 4 ) 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)]. Comparing data of x=0, 0.06, 0.09, and 0.15 samples further illustrates that the strength of the increased signal in NH$^+_4$ libration mode is very sensitive to potassium concentration. The signal diminishes quickly with increasing potassium concentration and vanishes in the x = 0.15 sample corresponding to the magnetic structure change for x ≥ 0.15. The results directly link the anomalous behavior in NH$^+_4$ libration motion to the magnetism in [(NH 4 ) 1–x ⁢K x ] 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)], providing new insights into the crucial role NH$^+_4$ plays in the coupled phenomena in (NH 4 ) 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)]. The unique information opens a new door to go through in searching for new multifunctional materials by incorporation of NH 4 via a material-by-design approach.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Combining coordination and chelation moieties to engineer a new linker for lanthanide coordination chemistry

Organic linkers play a crucial role in constructing lanthanide (Ln) coordination polymers (CPs), influencing structural topologies and physicochemical properties. Herein, we introduce 6-oxo-1,6-dihydro-2,5-pyridinedicarboxylic acid (2,5-H 3 PODC) as a new ligand for constructing lanthanide coordination polymers that integrates the structural features of terephthalic acid with the chelation capabilities of pyridinone-based functional groups. Six lanthanide-based coordination polymers were synthesized with 2,5-H 3 PODC, forming two types of CPs – type 1: [Ln(HPODC)(Ox) 0.5 (H 2 O) 2 ] (where (Ox) = oxalic acid and Ln = Pr 3+ (1), Nd 3+ (2)) and type 2: [Ln(H 2 PODC)(HPODC)(H 2 O)] (Ln = Eu 3+ (3), Gd 3+ (4), Dy 3+ (5), Er 3+ (6)). All compounds were structurally characterized by single-crystal and powder X-ray diffraction, and both compound types are 2D ladder-like networks with cem topologies where the trivalent metal centers are bridged via HPODC 2− and Ox 2− ligands in type 1 structures and H 2 PODC − and HPODC 2− linkers in type 2 structures. Thermogravimetric analysis (TGA) demonstrated that the metal–organic networks of type 1 and type 2 compounds exhibit distinct decomposition patterns, and the photoluminescent properties of 3 were also examined, revealing efficient ligand based sensitization and characteristic emission bands for Eu(III).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Carbon- and Oxygen-rich stars in MaStar: identification and classification

ABSTRACT Carbon- and Oxygen-rich stars populating the Thermally Pulsing Asymptotic Giant Branch (TP-AGB) phase of stellar evolution are relevant contributors to the spectra of ∼1 Gyr old populations. Atmosphere models for these types are uncertain, due to complex molecules and mass-loss effects. Empirical spectra are then crucial, but samples are small due to the short (∼3 Myr) TP-AGB lifetime. Here we exploit the vastness of the MaNGA Stellar library MaStar (∼60 000 spectra) to identify C and O-rich type stars. We define an optical colour selection with cuts of (g − r) > 2 and (g − i) < 1.55(g − r) − 0.07, calibrated with known C- and O-rich spectra. This identifies C- and O-rich stars along clean, separated sequences. An analogue selection is found in V, R, I bands. Our equation identifies C-rich and O-rich spectra with predictive performance metric F1-scores of 0.72 and 0.74 (over 1), respectively. We finally identify 41 C- and 87 O-rich type AGB stars in MaStar, 5 and 49 of which do not have a SIMBAD counterpart. We also detect a sample of non-AGB, dwarf C-stars. We further design a fitting procedure to classify the spectra into broad spectral types, by using as fitting templates empirical C- and O-rich spectra. We find remarkably good fits for the majority of candidates and categorize them into C- and O-rich bins following existing classifications, which correlate to effective temperature. Our selection models can be applied to large photometric surveys (e.g. Euclid, Rubin). The classified spectra will facilitate future evolutionary population synthesis models.

Hill, Lewis (ORCID:0000000180528080)↗

Wide bandgap photoconductor (SiC:V)-based optically addressed light valve for high fluence operation

Optically addressable light valves based on wide bandgap 4H- and 6H-SiC as photoconductors were designed to withstand higher operational laser fluences than the state of-the-art bismuth silicon oxide (BSO; Bi 12 SiO 20 ) based devices. Vanadium-doped SiC was selected as the photoconductors due to their reasonable photoresponsivity while many fold improvement in laser induced damage threshold as compared to BSO. The laser induced damage threshold values of the materials were measured after exposing ~ 200 sites on the samples to increasing levels of fluence of a gaussian pulsed Nd: YAG laser system (1064 nm) with a 5 Hz repetition rate. The measured damage threshold values for BSO, 4H- and 6H-SiC were 0.4 J/cm 2 , 1.75 J/cm 2 and 1.8 J/cm 2 , respectively. Photoconductive switches based on 4H and 6H-SiC samples were characterized at wavelengths of 380 nm, 405 nm, and 447 nm. The peak photoresponsivity values of the 4H- and 6H-SiC materials were measured to be under 380 nm and 405 nm, respectively. The photoconductor was bonded to a BK7 optical window with 5 μm diameter microspheres as spacers. A twisted nematic type E7 liquid crystal (LC) was filled in the 5 μm gap in a vacuum chamber. The desired alignment of the liquid crystal was achieved by mutually orthogonal orientation of LC alignment layers on the two mating faces (SiC and BK7). The fabricated devices were modulated using address beams of wavelengths 380 nm, 405 nm, and 447 nm. In conclusion, required transmission levels of > 90% was achieved for the fabricated OALVs for a sinusoidal voltage waveform that meets the lifetime requirement of the device.

36 MATERIALS SCIENCE↗

Field-scale mapping of California crop water productivity to inform water management in critically overdrafted groundwater basins

Crop water productivity (CWP) metrics can reveal how the dynamics of crop production and water use change across space and time. We use field-scale satellite inputs from 2016–2021 to estimate potential water savings for four crops (almonds, grapes, walnuts, and citrus—which collectively account for approximately one-third of California’s cropland area), within critically overdrafted groundwater sub-basins of California’s San Joaquin Valley. These annual estimates of field-level water savings potential are based on locally achievable CWP values for each crop type. Our findings show considerable spatial variation in CWP and potential water savings within each sub-basin. We find that increasing CWP to peak efficiency (defined as improving fields to the 95th percentile of observed CWP) for four crops could meet up to 36% of the estimated annual overdraft in San Joaquin Valley. For comparison, fallowing 5% of the four crop type fields in the same study area could potentially reduce annual overdraft by 11%. By delivering results at the field scale, our work can inform targeted interventions by irrigation district managers and more efficient allocation of state incentives for improved water management. For example, we estimate that state grant funding for water efficiency upgrades could have amplified potential water savings threefold by targeting investments to the least efficient fields.

54 ENVIRONMENTAL SCIENCES↗

High-Field Magnetoelectric and Spin-Phonon Coupling in Multiferroic (NH 4 ) 2 [FeCl 5 ·(H 2 O)]

We combine high field polarization, magneto-infrared spectroscopy, and lattice dynamics calculations with prior magnetization to explore the properties of (NH 4 ) 2 [FeCl 5 ·(H 2 O)]-a type II molecular multiferroic in which the mixing between charge, structure, and magnetism is controlled by intermolecular hydrogen and halogen bonds. Electric polarization is sensitive to the series of field-induced spin reorientations, increasing linearly with the field and reaching a maximum before collapsing to zero across the quasi-collinear to collinear-sinusoidal reorientation due to the restoration of inversion symmetry. Magnetoelectric coupling is on the order of 1.2 ps/m for the P∥c, H∥c configuration between 5 and 25 T at 1.5 K. In this range, the coupling takes place via an orbital hybridization mechanism. Other forms of mixing are active in (NH 4 ) 2 [FeCl 5 ·(H 2 O)] as well. Magneto-infrared spectroscopy reveals that all of the vibrational modes below 600 cm –1 are sensitive to the field-induced transition to the fully saturated magnetic state at 30 T. We analyze these local lattice distortions and use frequency shifts to extract spin-phonon coupling constants for the Fe–O stretch, Fe–OH 2 rock, and NH 4 + libration. Inspection also reveals subtle symmetry breaking of the ammonium counterions across the ferroelectric transition. Here, the coexistence of such varied mixing processes in a platform with intermolecular hydrogen- and halogen-bonding opens the door to greater understanding of multiferroics and magnetoelectrics governed by through-space interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Novel Application of Machine Learning Techniques for Rapid Source Apportionment of Aerosol Mass Spectrometer Datasets

In this work, we apply machine learning approaches sparse multinomial logistic regression to classify aerosol mass spectrometer (AMS) unit mass resolution (UMR) data followed by an ensemble regression technique for source apportionment of organic aerosols (OA). The classifier was trained on 60 well characterized laboratory and positive matrix factorization (PMF) deconvolved reference spectra to identify eight OA types. These include four laboratory-derived secondary organic aerosol (SOA) spectra, which include isoprene photooxidation SOA, isoprene epoxydiols (IEPOX) SOA, a monoterpene SOA type that includes a-pinene and ß-pinene SOA, and aromatic SOA from oxidation of naphthalene and m-xylene precursors, as well as PMF deconvolved spectra for three primary organic aerosol (POA) types, namely, hydrocarbon-like organic aerosol (HOA), biomass burning organic aerosol (BBOA), and cooking OA (COA), and a more oxidized oxygenated OA type (MO-OOA). A 5-fold cross-validation strategy, repeated 10 times, was used to assess the classifier’s performance. The classifier had high classification accuracy for COA, aromatic SOA, and isoprene SOA spectra but incorrectly classified ~9% by number of MO-OOA spectra as BBOA, 12% of BBOA spectra as HOA (and vice versa), and 18% of IEPOX-SOA spectra as aromatic SOA. Next, an ensemble regression model was trained on an artificially generated dataset consisting of mixtures of different OA types to assess its ability to predict fractional mass abundances from classification probabilities of various OA species obtained from the multinomial logistic regression classifier trained on the reference spectra. Ultimately, the proposed approach was applied for source apportionment of aircraft-based AMS measurements of OA UMR spectra during the HI-SCALE field campaign. On two representative days (May 6th and 18th, 2016), the algorithm determined that ~50-60% of OA by mass was MO-OOA, which represented a highly aged organic aerosol mixture from different sources. On both days, BBOA was determined to contribute less than 10% to OA by mass. However, on May 18th, the aromatic SOA fraction was higher compared to that on May 6th. The proposed approach is capable of rapidly analyzing AMS data in real time, making it suitable for applications where rapid source apportionment of AMS OA spectra is desirable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗