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Climatic and Socioeconomic Drivers of Water Use and Their Spatio‐Temporal Patterns for Small and Mid‐Sized Cities in the Contiguous United States

This study explores the drivers of urban water use and their spatial-temporal patterns in 142 small and mid-sized cities across the Contiguous United States (CONUS) by analyzing the data directly collected from these cities and using advanced machine learning techniques. We identify five distinguished clusters across CONUS, each showing unique trends of the impact of drivers on water use. We find that socioeconomic factors significantly influence water use in eastern and southwestern cities, while climatic variables such as precipitation and temperature range dominate in central and northwestern regions. Temporal analysis reveals the impacts of major socioeconomic and climatic disruptions on urban water use in the period 2011–2021, including the COVID lockdown, the rapid growth of data centers, and the drought of 2012. In addition, our analysis suggests that economic growth in small and mid-sized US cities continues to be accompanied by rising water use, contrasting with the opposite trend observed in large cities in prior studies. This implies that as smaller cities develop, their water use may increase above current levels until incomes reach a higher threshold, highlighting the need to improve water use efficiency. This study also presents useful insights for developing effective water demand management strategies in response to climatic variability and socioeconomic growth in small and mid-sized cities.

54 ENVIRONMENTAL SCIENCES↗

Magnetic Reconnection: Theoretical and Observational Perspectives: Preface

Magnetic reconnection is a fundamental plasma-physical process by which energy stored in a magnetic field is converted, often explosively, into heat and the kinetic energy of the charged particles that constitute the plasma. It occurs in a variety of astrophysical settings, ranging from the solar corona to pulsar magnetospheres and winds, as well as in laboratory fusion experiments, where it is responsible for sawtooth crashes. First proposed by R.G. Giovanelli in the late I 940s as the mechanism responsible for solar flares, magnetic reconnection was invoked at the beginning of the space age to explain not just solar flares but also the transfer of energy, mass, and momentum from the solar wind to Earth's magnetosphere and the subsequent storage and release of the transferred energy in the magnetotai\. During the half century or so that has followed the seminal theoretical works by J.W. Dungey, P.A. Sweet, E.N. Parker, and H.E. Petschek, in-situ measurements by Earth-orbiting satellites and remote-sensing observations of the solar corona have provided a growing body of evidence for the occurrence of reconnection at the Sun, in the solar wind, and in the near-Earth space environment. The last thirty years have also seen the development of laboratory reconnection experiments at a number of institutions. In parallel with the efforts of experimentalists in both space and laboratory plasma physics, theorists have investigated, analytically and with the help of increasingly powerful MHD, hybrid, and kinetic numerical simulations, the structure of the diffusion region, the factors controlling the rate, onset, and cessation of reconnection, and the detailed physics that enables the demagnetization of the ions and electrons and the topological reconfiguration of the magnetic field. Moreover, the scope of theoretical reconnection studies has been extended well beyond solar system and laboratory plasmas to include more exotic astrophysical plasma systems whose strong (10(exp 14)-10(exp 15) G) magnetic fields require that models of reconnection in these systems incorporate quantum electrodynamical, special relativistic, and radiative effects. The papers collected in this topical issue of Space Science Reviews cover different aspects of recent theoretical and observational work on magnetic reconnection in solar and space physics, astrophysics, and laboratory plasma physics. They derive from presentations given at a workshop on magnetic reconnection held in the Yosemite National Park, February 8-12,2010. The intent of the workshop was to stimulate, through a combination of tutorial talks, shorter focused talks, and extensive informal discussions, an interdisciplinary dialogue among members of the different research communities working on the problem of magnetic reconnection. One of the motivating considerations for holding the workshop was its relevance to NASA's Magnetospheric Multiscale (MMS) mission, scheduled for launch in 2014. The four identically instrumented MMS spacecraft are designed to study reconnect ion in Earth's magnetosphere and, specifically, to probe the electron diffusion region in order to determine the microphysical processes that enable the change in the topology of the magnetic field. Building on the achievements of the multi spacecraft Cluster and THEMIS missions, MMS will use the magnetosphere as an astrophysical plasma laboratory in which to test, through in-situ measurement of the plasma, energetic particles, and electric and magnetic fields, various models and theories that have emerged during the past twenty years, a period of extraordinarily productive theoretical and observational work.

Lewis, W. S.↗

Ion Beam Characterization of a NEXT Multi-Thruster Array Plume

Three operational, engineering model, 7-kW ion thrusters and one instrumented, dormant thruster were installed in a cluster array in a large vacuum facility at NASA Glenn Research Center. A series of engineering demonstration tests were performed to evaluate the system performance impacts of operating various multiple-thruster configurations in an array. A suite of diagnostics was installed to investigate multiple-thruster operation impact on thruster performance and life, thermal interactions, and alternative system modes and architectures. The ion beam characterization included measuring ion current density profiles and ion energy distribution with Faraday probes and retarding potential analyzers, respectively. This report focuses on the ion beam characterization during single thruster operation, multiple thruster operation, various neutralizer configurations, and thruster gimbal articulation. Comparison of beam profiles collected during single and multiple thruster operation demonstrated the utility of superimposing single engine beam profiles to predict multi-thruster beam profiles. High energy ions were detected in the region 45 off the thruster axis, independent of thruster power, number of operating thrusters, and facility background pressure, which indicated that the most probable ion energy was not effected by multiple-thruster operation. There were no significant changes to the beam profiles collected during alternate thruster-neutralizer configurations, therefore supporting the viability of alternative system configuration options. Articulation of one thruster shifted its beam profile, whereas the beam profile of a stationary thruster nearby did not change, indicating there were no beam interactions which was consistent with the behavior of a collisionless beam expansion.

Pencil, Eric J.↗

Parallel algorithms for hyperdynamics and local hyperdynamics

Hyperdynamics (HD) is a method for accelerating the timescale of standard molecular dynamics (MD). It can be used for simulations of systems with an energy potential landscape that is a collection of basins, separated by barriers, where transitions between basins are infrequent. HD enables the system to escape from a basin more quickly while enabling a statistically accurate renormalization of the simulation time, thus effectively boosting the timescale of the simulation. In [Kim, Perez, Voter, J Chem Phys, 139:144110, 2013)1, a local version of HD was formulated, which exploits the intrinsic locality characteristic typical of most systems to mitigate the poor scaling properties of standard HD as the system size is increased. In this paper, we discuss how both HD and local HD can be formulated to run efficiently in parallel. We have implemented these ideas in the LAMMPS MD code, which means HD can be used with any interatomic potential LAMMPS supports. Together, these parallel methods allow simulations of any size to achieve the time acceleration offered by HD (which can be orders of magnitude), at a cost 3-5x that of standard MD. As examples, we performed two simulations of a million-atom system to model the diffusion and clustering of Pt adatoms on a large patch of Pt(100) surface for 80 and 160 μs.

74 ATOMIC AND MOLECULAR PHYSICS↗

53BP1 Repair Kinetics for Prediction of In Vivo Radiation Susceptibility in 15 Mouse Strains

We present a novel mathematical formalism to predict the kinetics of DNA damage repair after exposure to both low- and high-LET radiation (X rays; 350 MeV/n 40 Ar; 600 MeV/n 56 Fe). Our method is based on monitoring DNA damage repair protein 53BP1 that forms radiation-induced foci (RIF) at locations of DNA double-strand breaks (DSB) in the nucleus and comparing its expression in primary skin fibroblasts isolated from 15 mice strains. We previously reported strong evidence for clustering of nearby DSB into single repair units as opposed to the classic "contact-first" model where DSB are considered immobile. Here we apply this clustering model to evaluate the number of remaining RIF over time. We also show that the newly introduced kinetic metrics can be used as surrogate biomarkers for in vivo radiation toxicity, with potential applications in radiotherapy and human space exploration. In particular, we observed an association between the characteristic time constant of RIF repair measured in vitro and survival levels of immune cells collected from irradiated mice. Moreover, the speed of DNA damage repair correlated not only with radiation-induced cellular survival in vivo, but also with spontaneous cancer incidence data collected from the Mouse Tumor Biology database, suggesting a relationship between the efficiency of DSB repair after irradiation and cancer risk.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

Biological Insights at the Interface of Multiple Arabidopsis Legacy Datasets

The NASA GeneLab database includes an open-access collection of datasets yielded by space biology experiments. Six Gene Lab Data Sets (GLDS’s) performed in Arabidopsis were selected for analysis (7/17/44/121/205/213), all of which included transcriptome data from spaceflight and ground control environments. Hardware, ecotype, environmental conditions, and other experimental conditions varied, allowing the observations of overarching gene expression impacts of microgravity on plant life without focusing on effects of specific experimental conditions. Using GeneLab pre-processed datasets as the basis for the study, RNA microarray data were analyzed to identify genes that showed altered expression in microgravity when compared to control samples for each individual GLDS. All differentially expressed genes were compared to locate differentially expressed genes common between spaceflight experiments. The most noteworthy result is that not one gene shared differential expression among the six GLDS’s. However, gene expression was not influenced randomly by the microgravity environment, as there were several gene ontology terms that were significantly enriched across all experiments. These included 20 significantly enriched biological processes, and although the genes which enriched each term varied, there were many cases of specific genes common to clusters of multiple GLDS’s. Gene expression such as NAC92 and ERF011 or membrane structural element FFP6 provide insight and direction toward understanding the plant response to spaceflight. Characterizing these common processes and the shared differentially expressed genes has demonstrated potential targets for further study to understand and modulate the biological response of plants in microgravity. Life on Earth has never been subjected to the absence of gravity as a selective pressure, so observing how life forms react to a microgravity environment could provide insight to our shared fundamental biological processes. It is also feasible that the genetic modification of specific genes linked to the microgravity response could improve health and yield of space crops.

Joseph Emhof↗

NESSi : The N on- E quilibrium S ystems S imulation package

The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump–probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation processes. Nonequilibrium Green’s functions are a powerful tool to study interaction effects in quantum many-particle systems out of equilibrium, and to extract physically relevant information for the interpretation of experiments. Here, we present the open-source software package NESSi (The Non-Equilibrium Systems Simulation package) which allows to perform many-body dynamics simulations based on Green’s functions on the L-shaped Kadanoff–Baym contour. NESSi contains the library libcntr which implements tools for basic operations on these nonequilibrium Green’s functions, for constructing Feynman diagrams, and for the solution of integral and integro-differential equations involving contour Green’s functions. The library employs a discretization of the Kadanoff–Baym contour into time points and a high-order implementation of integration routines. The total integrated error scales up to $\mathcal{O}(N^{-7})$, which is important since the numerical effort increases at least cubically with the simulation time. A distributed-memory parallelization over reciprocal space allows large-scale simulations of lattice systems. We provide a collection of example programs ranging from dynamics in simple two-level systems to problems relevant in contemporary condensed matter physics, including Hubbard clusters and Hubbard or Holstein lattice models. The libcntr library is the basis of a follow-up software package for nonequilibrium dynamical mean-field theory calculations based on strong-coupling perturbative impurity solvers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Influence of counterion substitution on the properties of imidazolium-based ionic liquid clusters

Due to their unique physiochemical properties that may be tailored for specific purposes, ionic liquids (ILs) have been investigated for various applications, including chemical separations, catalysis, energy storage, and space propulsion. The different cations and anions comprising ILs may be selected to optimize a range of desired properties, such as thermal stability, ionic conductivity, and volatility, leading to the designation of certain ILs as designer “green” solvents. The effect of counterions on the properties of ILs is of both fundamental scientific interest and technological importance. Herein, we report a systematic experimental and theoretical investigation of the size, charge, stability toward dissociation, and geometric/electronic structure of 1-ethyl-3-methyl imidazolium (EMIM)-based IL clusters containing two different atomic counterions (i.e., bromide [Br − ] and iodide [I − ]). This work extends our studies of EMIM + cations with atomic chloride (Cl − ) and molecular tetrafluoroborate (BF 4 − ) anions reported previously by Baxter et al. [Chem. Mater. 34, 2612 (2022)] and Zhang et al . [J. Phys. Chem. Lett. 11, 6844 (2020)], respectively. Distributions of anionic IL clusters were generated in the gas phase using electrospray ionization and characterized by high mass resolution mass spectrometry, energy-resolved collision-induced dissociation, and negative ion photoelectron spectroscopy experiments. The experimental results reveal anion-dependent trends in the size distribution, relative abundance, ionic charge state, stability toward dissociation, and electron binding energies of the IL clusters. Complementary global optimization theory provides molecular-level insights into the bonding and electronic structure of a selected subset of clusters, including their low energy structures and electrostatic potential maps, and how these fundamental characteristics are influenced by anion substitution. Collectively, our findings demonstrate how the fundamental properties of ILs, which determine their suitability for many applications, may be tuned by substituting counterions. These observations are critical in the sub-nanometer cluster size regime where phenomena do not scale predictably to the bulk phase, and each atom counts toward determining behavior.

cluster↗

Metal-line absorption at Z(sub abs) approximately Z(sub em) from associated galaxies

For a preliminary study of whether C IV absorption at Z(sub abs) approximately Z(sub em) is related to associated galaxy companions, we have collected data from a sample of 10 quasars with 0.15 less than z less than 0.65 for which high-resolution optical and UV spectroscopy is available from the literature, and for which we have deep optical images and limited spectroscopy. We also present new optical spectra for two of our samples. Four of these quasars have associated C IV absorption systems. In thes four fields, there are eight galaxies with M(sub r) less than -19.0 mag within 35 kpc of the quasar (projected distance, assuming they are at the quasar redshift), which may be candidates for the associated C IV absorption. This observed density of galaxies near quasars with associated C IV absorption is significantly greater than that for a control sample of quasars chosen from the literature. This result suggests that galaxies near the quasar line of sight may be linked with associated C IV absorption. None of these quasars show associated Mg II absorption, despite the presence of galaxies very near the line of sight, suggesting a Mg II 'proximity effect,' where ionizing flux from the quasar destroys the Mg(+) from at least the outer parts of the galaxies. Three quasars are located in rich galaxy clusters, but none of these quasars are found to have associated C IV absorption. This suggests that galaxies in rich clusters associated with quasars are less likely to be metal-line absorbers. It is plausible that the extended galaxy halos which may be responsible for the absorptions are stripped from galaxies in these dense environments. While it seems that at Z approximately 0.6 rich clusters do not cause them, associated C IV absorption systems at higher redshift may be explained by associated clusters if there has been evolution in the properties of galaxy halos in dense environments.

Ellingson, E.↗

Structure of odd-mass Ne, Na, and Mg nuclei

The island of inversion is a region of neutron-rich nuclei around 31 Na that are deformed in their ground states. In this region, less is known about the energy levels of odd-mass nuclei, how they evolve with increasing neutron numbers, and how they can be organized into rotational bands. We perform ab initio coupled-cluster calculations of spectra in odd-mass Ne, Na, and Mg nuclei based on an interaction of chiral effective field theory. In conclusion, our results confirm some tentative spin and parity assignments, predict the structure of nuclei near the neutron dripline, and inform us about rotational bands in this region of the nuclear table.

20 ≤ A ≤ 38↗

Pressure Effects on the Relaxation of an Excited Ethane Molecule in High-Pressure Bath Gases

Here, we use molecular dynamics to calculate the rotational and vibrational energy relaxation of C 2 H 6 in Ar, Kr, and Xe bath gases over a pressure range of 10 to 400 atm and at temperatures of 300 K and 800 K. The C 2 H 6 is instantaneously excited by 80 kcal/mol randomly distributed into both vibrational and rotational modes. The computed relaxation rates show little sensitivity to the identity of the noble gas in the bath. Vibrational relaxation rates show a non-linear pressure dependence at 300 K. At 800 K the reduced range of bath gas densities covered by the range of pressures do not yet show any non-linearity in the pressure dependence. Rotational relaxation is characterized with two relaxation rates. The slower rate is comparable to the vibrational relaxation rate. The faster rate has a linear pressure dependence at 300 K but an irregular, nonlinear pressure dependence at 800 K. To understand this, a model was developed based on approximating the periodic box used in the molecular dynamics simulations by an equal-volume collection of cubes where each cube is sized to allow only single occupancy by the noble gas or the molecule. Combinatorial statistics then leads to a pressure and temperature dependent analytic distribution of the bath gas species the molecule encounters in a collision. This distribution, the dissociation energy of molecule/bath gas complexes and bath gas clusters, and the computed energy release per collision combine to show that only at 300 K is the energy release sufficient to dissociate likely complexes and clusters. This suggests that persistent and pressure-dependent clusters and complexes at 800 K may be responsible for the non-linear pressure dependence of rotational relaxation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Collective effect of thermal plumes on temperature fluctuations in a closed Rayleigh–Benard convection cell

Here, we report a systematic study of the collective effect of thermal plumes on the probability density function (PDF) P(δT) of temperature fluctuations δT(t) in turbulent Rayleigh-Benard convection. By decomposing δT(t) into four basic fluctuation modes associated with single and multiple warm and cold plumes and a turbulent background, we derive an analytic form of P(δT) based on the convolutions of the five independent modes. To test the derived form of P(δT) in the multiple-plume regions, where the thermal plumes are heavily populated, we conduct time series measurements of temperature fluctuations in two convection cells; one is a vertical thin disk and the other is an upright cylinder of aspect ratio unity. For a given normalized position in most regions of the convection cell, all of the measured PDFs P(δT) for different Rayleigh numbers fall onto a single master curve, once δT is normalized by its rms value σ T . It is found that the measured P(δT / σT ) at different locations along the symmetric horizontal and vertical axes of the convection cells can all be well described by the derived form of P(δT / σT ). The fitted values of the parameters associated with the number of plumes in multiple plume clusters and their relative strengths and degrees of intermittency are closely linked to the spatial distribution of thermal plumes and local dynamics of the large-scale circulation in a closed convection cell. Our work thus provides a unified theoretical approach for understanding scalar PDFs in a turbulent field, which is very useful not only for the present study but also for the study of many turbulent mixing problems of practical interest.

42 ENGINEERING↗

Effects of cation stoichiometry on surface morphology and crystallinity of ZnGeN 2 films grown on GaN by metalorganic chemical vapor deposition

ZnGeN 2 films were grown on GaN-on-sapphire templates via metalorganic chemical vapor deposition. Energy dispersive X-ray spectroscopy was used to estimate the Zn/(Zn+Ge) composition ratio in the films. This ratio decreased with increase in growth temperature but increased with increase in total reactor pressure or Zn/Ge precursor flow rate ratio. Systematic mapping of these key growth parameters has allowed us to identify the growth window to achieve ZnGeN 2 with stoichiometric cation composition. Compositional and statistical analyses performed on data acquired from atom probe tomography provided insight into the local compositional homogeneity. The cations Zn and Ge did not demonstrate segregation or clustering at the sub-nanometer level. Based on X-ray diffraction 2θ-ω scan profiles and transmission electron microscope nano-diffraction patterns, the films with near-stoichiometric cation ratios were single crystalline with planar surfaces, whereas zinc-rich or zinc-poor films were polycrystalline with nonplanar surfaces. The growth direction of the single crystalline ZnGeN 2 films on GaN templates was along the c-axis. Room temperature Raman spectra showed features associated with the phonon density of states, indicating the presence of cation disorder in the lattice. A cathodoluminescence peak associated with transitions involving deep level defects was observed around 640 nm. The intensity of this peak increased by almost 2.5 times as the temperature was reduced to 77 K from room temperature. A similar peak was observed in photoluminescence spectra collected at 80 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Global End-Member Approach to Derive aCDOM(440) from Near-Surface Optical Measurements

This study establishes an optical inversion scheme for deriving the absorption coefficient of colored (or chromophoric, depending on the literature) dissolved organic material (CDOM) at the 440 nm wavelength, which can be applied to global water masses with near-equal efficacy. The approach uses a ratio of diffuse attenuation coefficient spectral end members, i.e., a short and long wavelength pair. The global perspective is established by sampling "extremely" clear water plus a generalized extent in turbidity and optical properties that each span three decades of dynamic range. A unique data set was collected in oceanic, coastal, and inland waters (as shallow as 0.6 m) from the North Pacific Ocean, the Arctic Ocean, Hawaii, Japan, Puerto Rico, and the east and west coasts of the United States. The data were partitioned using subjective categorizations to define a validation quality subset of conservative water masses, i.e., the inflow and outflow of properties constrain the range in the gradient of a constituent, plus 15 subcategories of water masses that were not evolving conservatively. The dependence on subcategories was confirmed with an objective methodology based on cluster analysis techniques. The latter defined five distinct classes with validation quality data present in all classes, but which also decreased in percent composition as a function of increasing class number and optical complexity. Four different algorithms based on different validation quality end members were validated with accuracies of 1.–6.2 %, wherein pairs with the largest spectral span were most accurate. Although algorithm accuracy decreased with the inclusion of more subcategories containing non-conservative water masses, changes to the algorithm fit were small when a preponderance of subcategories were included. The high accuracy for all end-member algorithms was the result of data acquisition and data processing improvements, e.g., increased vertical sampling resolution to less than 1mm and a boundary constraint to mitigate wave focusing effects, respectively. An independent evaluation with a historical database confirmed the consistency of the algorithmic approach and its application to quality assurance, e.g., to flag data outside expected ranges, identify suspect spectra, and objectively determine the in-water extrapolation interval by converging agreement for all applicable end-member algorithms. The legacy data exhibit degraded performance (as 44 % uncertainty) due to a lack of high-quality near-surface observations, especially for clear waters wherein wave-focusing effects are problematic. The novel optical approach allows the in situ estimation of an in-water constituent in keeping with the accuracy obtained in the laboratory.

Stanford B Hooker↗

Direct reactions with the AT-TPC

Direct reactions are crucial tools for accessing properties of the atomic nucleus. Fundamental and exotic phenomena such as collective modes, pairing, weakbinding effects and evolution of single-particles energies can be investigated in peripheral collisions between a heavy nucleus and a light target. The necessity of using inverse kinematics to reveal how these structural properties change with isospin imbalance renders direct reactions a challenging technique when using the missing mass method. In this scenario, Active Target Time Projection Chambers (AT-TPC) have demonstrated an outstanding performance in enabling these types of reactions even under conditions of very low beam intensities. The AT-TPC of the Facility for Rare Isotope Beams (FRIB) is a next generation multipurpose Active Target. When operated inside a solenoidal magnet, direct reactions benefit from the measurement of the magnetic rigidity that enables particle identification and the determination of the excitation energy with high resolution without the need of auxiliary detectors. Additionally, the AT-TPC can be coupled to a magnetic spectrometer improving even further its spectroscopic investigation capability. In this contribution, we discuss inelastic scattering and transfer reaction data obtained via the AT-TPC and compare them to theory. In particular, we present the results for the 14 C(p,p′) and 12 Be (p,d) 11 Be reactions. For 14 C, we compare the experimental excitation energy of the first 1 – excited state with coupled-cluster calculationsbased on nuclear interactions from chiral effective field theory and with available shell-model predictions. For 12 Be, we determine the theoretical spectroscopic factors of the 12 Be (p,d) 11 Be transfer reaction in the shell modeland compare them to the experimental excitation spectrum from a qualitative standpoint.

active target↗

Exploring the Effects of Node Topology, Connectivity, and Metal Identity on the Binding of Nerve Agents and Their Hydrolysis Products in Metal–Organic Frameworks

Recent studies have shown that metal–organic frameworks (MOFs) built from hexanuclear M(IV) oxide cluster nodes are effective catalysts for nerve agent hydrolysis, where the properties of the active sites on the nodes can strongly influence the reaction energetics. The connectivity and metal identity of these M6 nodes can be easily tuned, offering extensive opportunities for computational screening to predict promising new materials. Thus, we used density functional theory (DFT) to examine the effects of node topology, connectivity, and metal identity on the binding energies of multiple nerve agents and their corresponding hydrolysis products. By computing an optimization metric based on the relative binding strengths of key hydrolysis reaction species (water, agent, and bidentate-bound products), we predicted optimal M6 nodes for hydrolyzing specific nerve agent and simulant molecules, where our results are in qualitative agreement with observed experimental trends. This analysis highlighted the notion that no single metal or node topology is optimal for all possible organophosphates, suggesting that MOFs should be selected based on the agent of interest. Using the large amount of data generated from our DFT calculations, we then derived quantitative structure–activity relationship (QSAR) models to help explain the complex trends observed in the binding energies. Through linear regression, we identified the most important descriptors for describing the binding of nerve agents and their hydrolysis products to M6 nodes. These results suggested that both molecular and node properties, including both structural and chemical features, collectively contribute to the binding energetics. By performing a thorough statistical analysis, we showed that our QSAR models are capable of making quantitatively accurate binding energy predictions for nerve agents and their hydrolysis products in a wide variety of M(IV)-MOFs. In conclusion, the insights gained herein can be used to guide future experiments for the synthesis of MOFs with enhanced catalytic activity for organophosphate hydrolysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Impact of Porcine Arterivirus, Influenza B, and Their Coinfection on Antiviral Response in the Porcine Lung

Interferon (IFN) cytokines induce an autonomous antiviral state in cells of the infected site to restrict virus spreading and critically regulate overall antiviral response. The antiviral state leads to host protection through expression of hundreds of IFN-stimulated genes that restrict viral infection through multiple mechanisms, for example, directly in viral genome degradation and indirectly through cellular metabolic inhibition. Young pigs were split into four treatment groups: control, porcine reproductive and respiratory syndrome virus (PRRSV, also known as porcine arterivirus) infected, influenza B virus (IBV) infected, and IBV/PRRSV coinfection. Lung tissue was collected at 3, 5, and 7 days post infection (dpi) for control, PRRSV and IBV/PRRSV coinfection, and at 3 and 5 dpi for IBV. Transcriptomic analysis, using usegalaxy.org tools, was performed against the S.scrofa 11.1 reference genome. Differentially expressed gene (DEG) analysis was carried out using DeSeq2 based on the model treatment + dpi + treatment:dpi + E. Downstream analysis examined the interaction of DEG at each dpi for over-enriched gene ontology (G.O.) terms and pathways. Comparisons of the infected groups vs. the controls yielded a total of (n = 1412) DEGs for the PRRSV group and (n = 1578) for the IBV/PRRSV group across all timepoints. The IBV group had (n = 64) total DEGs across 3 and 5 dpi. Expression data were considered statistically significant based on false discovery rate (FDR) ⫹ 0.1. Venn diagram comparisons of the DEGs across dpi showed that groups shared only 16 DEGs at 3 dpi, no DEGs were shared at 5 dpi, and for 7 dpi, only the PRRSV and IBV/PRRSV groups were compared and shared a total of 43 DEGs. Across the comparisons, differential expression was observed in antiviral genes such as IRF1, MX1, and OAS2. The IBV and IBV/PRRSV groups showed higher expression of antiviral genes at earlier dpi than the PRRSV group. Additionally, downregulated genes from the comparisons clustered around Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways effecting lung development and cellular integrity. Early expression of host IFN and antiviral genes may lead to viral RNA degradation, and assembly and transcription inhibition in the IBV infections. In comparison, expression of antiviral genes in the PRRSV group decreased across time. The decrease may explain why PRRSV infections persist, while IBV clears. Moreover, all infected groups showed prolonged upregulation in neutrophil degranulation pathway activity, possibly exacerbating symptomatic lung lesion pathology seen in these respiratory infections.

59 BASIC BIOLOGICAL SCIENCES↗

Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units

Atomic structure prediction and associated property calculations are the bedrock of chemical physics. Since high-fidelity ab initio modeling techniques for computing the structure and properties can be prohibitively expensive, this motivates the development of machine-learning (ML) models that make these predictions more efficiently. Training graph neural networks over large atomistic databases introduces unique computational challenges such as the need to process millions of small graphs with variable size and support communication patterns that are distinct from learning over large graphs such as social networks. We demonstrate a novel hardware-software co-design approach to scale up the training of atomistic graph neural networks (GNN) for structure and property prediction. First, to eliminate redundant computation and memory associated with alternative padding techniques and to improve throughput via minimizing communication, we formulate the effective coalescing of the batches of variable-size atomistic graphs as the bin packing problem and introduce a hardware-agnostic algorithm to pack these batches. In addition, we propose hardware-specific optimizations including a planner and vectorization for the gather-scatter operations targeted for Graphcore’s Intelligence Processing Unit (IPU), as well as model-specific optimizations such as merged communication collectives and optimized softplus. Putting these all together, we demonstrate the effectiveness of the proposed co-design approach by providing an implementation of a well-established atomistic GNN on the Graphcore IPUs. We evaluate the training performance on multiple atomistic graph databases with varying degrees of graph counts, sizes and sparsity. Here, we demonstrate that such a co-design approach can reduce the training time of atomistic GNNs and can improve the performance by up to 1.5× compared to the baseline implementation of the model on the IPUs. Additionally, we compare our IPU implementation with a Nvidia GPU-based implementation and show that our atomistic GNN implementation on the IPUs can run 1.8× faster on average compared to the execution time on the GPUs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗