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At least 1,207 records · Page 67

Smart detection of indoor occupant thermal state via infrared thermography, computer vision, and machine learning

The ability to measure occupants’ thermal state in real time will enable major advances in the control of air conditioning systems. This study proposes predicting occupant thermal state by a combination of infrared thermography, computer vision, and machine learning. The approach (1) uses cheek, nose, and hand temperatures because they are least subject to blockage by hair, glasses, and clothing; (2) measures the distribution of skin temperatures within geometrically defined sub-areas of the face and hand; and (3) uses temperature differences within and between these areas to eliminate the effects of calibration drift that are unavoidable in thermal infrared (TIR) cameras. Two series of tests were conducted, respectively in an outdoor carport and an indoor environmental chamber, collecting a total of 48,422 sets of cheek, nose, and hand skin temperatures using a TIR camera and computer-vision technology, coupled with 715 subjective responses of thermal sensations. To predict occupant thermal state, Random Forest classification models were built using either absolute skin temperatures (the maximum and median temperatures of cheek and hand segments, and the temperature of the central spot on the nose), or intra- and inter-segment temperature differences of cheeks, hands, and nose. These measurements were found to accurately predict occupant thermal state. Using the maximum and median temperatures for cheek and nose, or for cheek and hand, predicts thermal state with an accuracy of 92–96%. In conclusion, using only the intra- and inter-segment temperature differences from cheek and nose is 83% accurate; adding the hand temperature differences increases the accuracy to 96%.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

A fast Monte Carlo cell-by-cell simulation for radiobiological effects in targeted radionuclide therapy using pre-calculated single-particle track standard DNA damage data

Introduction: We developed a new method that drastically speeds up radiobiological Monte Carlo radiation-track-structure (MC-RTS) calculations on a cell-by-cell basis. Methods: The technique is based on random sampling and superposition of single-particle track (SPT) standard DNA damage (SDD) files from a “pre-calculated” data library, constructed using the RTS code TOPAS-nBio, with “time stamps” manually added to incorporate dose-rate effects. This time-stamped SDD file can then be input into MEDRAS, a mechanistic kinetic model that calculates various radiation-induced biological endpoints, such as DNA double-strand breaks (DSBs), misrepairs and chromosomal aberrations, and cell death. As a benchmark validation of the approach, we calculated the predicted energy-dependent DSB yield and the ratio of direct-to-total DNA damage, both of which agreed with published in vitro experimental data. We subsequently applied the method to perform a superfast cell-by-cell simulation of an experimental in vitro system consisting of neuroendocrine tumor cells uniformly incubated with 177 Lu. Results and discussion: The results for residual DSBs, both at 24 and 48 h post-irradiation, are in line with the published literature values. Our work serves as a proof-of-concept demonstration of the feasibility of a cost-effective “in silico clonogenic cell survival assay” for the computational design and development of radiopharmaceuticals and novel radiotherapy treatments more generally.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Inelastic Neutron Scattering Data for Ba₃Zn(Ru₀.₁Sb₁.₉)O₉

This dataset contains inelastic neutron scattering measurements on the magnetically dilute compound Ba₃Zn(Ru₀.₁Sb₁.₉)O₉, collected at the Spallation Neutron Source using the Cold Neutron Chopper Spectrometer (CNCS) and the SEQUOIA Fine-Resolution Fermi Chopper Spectrometer. The sample consists of nominally 5% magnetic Ru⁵⁺ ions (S = 3/2) randomly substituted into a diamagnetic Sb⁵⁺ matrix. Measurements were performed at base temperature (2–5 K) and 300 K using multiple incident energies (1.00, 3.32, 12.0, and 100 meV) to resolve magnetic excitations from isolated monomers and small Ru clusters (dimers, trimers, etc.). The dataset includes raw event-mode files, momentum- and energy-resolved spectra, and supporting metadata for instrument configuration, sample environment, and reduction parameters.

36 MATERIALS SCIENCE↗

Non-Linear Optics at Twist Interfaces in h-BN/SiC Heterostructures

Understanding the emergent electronic structure in twisted atomically thin layers has led to the exciting field of twistronics. However, practical applications of such systems are challenging since the specific angular correlations between the layers must be precisely controlled and the layers have to be single crystalline with uniform atomic ordering. Here, in this work, an alternative, simple, and scalable approach is suggested, where nanocrystalline two-dimensional (2D) film on 3D substrates yields twisted-interface-dependent properties. Ultrawide-bandgap hexagonal boron nitride (h-BN) thin films are directly grown on high in-plane lattice mismatched wide-bandgap silicon carbide (4H-SiC) substrates to explore the twist-dependent structure-property correlations. Concurrently, nanocrystalline h-BN thin film shows strong non-linear second-harmonic generation and ultra-low cross-plane thermal conductivity at room temperature, which are attributed to the twisted domain edges between van der Waals stacked nanocrystals with random in-plane orientations. First-principles calculations based on time-dependent density functional theory manifest strong even-order optical nonlinearity in twisted h-BN layers. This work unveils that directly deposited 2D nanocrystalline thin film on 3D substrates could provide easily accessible twist-interfaces, therefore enabling a simple and scalable approach to utilize the 2D-twistronics integrated in 3D material devices for next-generation nanotechnology.

36 MATERIALS SCIENCE↗

Characterizing non-Markovian and coherent errors in quantum simulation

Quantum simulation of many-body systems, particularly using ultracold atoms and trapped ions, presents a unique form of quantum control—it is a direct implementation of a multi-qubit gate generated by the Hamiltonian. As a consequence, it also faces a unique challenge in terms of benchmarking, because the well-established gate benchmarking techniques are unsuitable for this form of quantum control. Here we show that the symmetries of the target many-body Hamiltonian can be used not only to benchmark but to characterize experimental errors in the quantum simulation. We use our results to develop protocols to characterize these errors, which can be implemented using state-of-the-art technology. We consider two forms of errors: (i) unitary errors arising out of systematic errors in the applied Hamiltonian and (ii) canonical non-Markovian errors arising out of random shot-to-shot fluctuations in the applied Hamiltonian. We show that the dynamics of the expectation value of the target Hamiltonian itself, which is ideally constant in time, can be used to characterize these errors. In the presence of errors, the expectation value of the target Hamiltonian shows a characteristic thermalization dynamics, when it satisfies the operator thermalization hypothesis (OTH). That is, an oscillation in the short time followed by relaxation to a steady-state value in the long time limit. We show that while the steady-state value can be used to characterize the coherent errors, the amplitude of the oscillations can be used to estimate the non-Markovian errors. We prove a sandwich theorem to establish a linear relation between the amplitude of the oscillations and the magnitude of the non-Markovian errors. Moreover, by varying the initial state, we show that the steady state values can be used to completely construct the generator of the coherent errors. Using these results, we develop two experimental protocols to characterize the unitary errors based on these results, one of which requires single-qubit addressing and the other one doesn't. We also develop a protocol to characterize non-Markovian errors. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Kinetic Plasma Simulation Capabilities in the MOOSE Framework: Verification of Particle-Particle Collisions

High-fidelity simulations of complex plasma systems allow researchers to gain key insights into and understanding of these systems. To facilitate massively parallel high-fidelity plasma simulations, finite-element-based particle-in-cell capabilities are being developed within the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) based framework called Software for Advanced Large-scale Analysis of MAgnetic confinement for Numerical Design, Engineering & Research (SALAMANDER). While SALAMANDER’s primary objective is modeling edge plasmas and plasma-facing components in fusion devices, the particle-in-cell capabilities being developed are general and will support modeling low-temperature plasmas as well. Previously, collisionless magnetostatic simulation capabilities have been verified with the two-stream and Dorey-Guest-Harris instabilities, and single particle motion. Collisions were implemented using the direct simulation Monte Carlo method, and verification of this capability will be presented here several verification problems: relaxation of a randomly initialized gas to a Maxwellian distribution, Fourier heat flow, and comparison of reaction rates to both analytic calculations and those calculated using a multi-term Boltzmann solver.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Implementing Arbitrary/Common Concurrent Writes of CRCW PRAM

The Parallel Random Access Machines (PRAM) abstraction is the simplest and most elegant algorithmic model for the design and analysis of parallel algorithms. It consists of different models categorized based on the underlying memory access mode used, the most powerful of which is the Concurrent Read Concurrent Write (CRCW) model. A PRAM algorithm describes a series of rounds, each of which consists of a collection of operations that can be executed concurrently within the same time step. However, the lack of support for concurrent memory accesses and the prevalence of asynchronous programming models led to the belief that implementing CRCW PRAM algorithms is unattainable and prompted many to avoid this model except for theoretical studies of optimal performance.In this work, we study the arbitrary and common concurrent writes in the CRCW PRAM model and explore implementation challenges on general-purpose systems. Moreover, we examine current practices for implementing common/arbitrary concurrent writes and propose a new efficient lightweight and thread-safe method to implement concurrent writes through leveraging atomic instructions. To demonstrate the efficacy of our method, we developed OpenMP kernels for classical CRCW PRAM algorithms and provide experimental results and comparisons based on run time performance measured over the x86 multicore architecture. Our results show a performance speedup compared to current practices up to 4.5x across all our benchmarks.

Ghanim, Fady↗

Developmental assembly of multi-component polymer systems through interconnected synthetic gene networks in vitro

Abstract Living cells regulate the dynamics of developmental events through interconnected signaling systems that activate and deactivate inert precursors. This suggests that similarly, synthetic biomaterials could be designed to develop over time by using chemical reaction networks to regulate the availability of assembling components. Here we demonstrate how the sequential activation or deactivation of distinct DNA building blocks can be modularly coordinated to form distinct populations of self-assembling polymers using a transcriptional signaling cascade of synthetic genes. Our building blocks are DNA tiles that polymerize into nanotubes, and whose assembly can be controlled by RNA molecules produced by synthetic genes that target the tile interaction domains. To achieve different RNA production rates, we use a strategy based on promoter “nicking” and strand displacement. By changing the way the genes are cascaded and the RNA levels, we demonstrate that we can obtain spatially and temporally different outcomes in nanotube assembly, including random DNA polymers, block polymers, and as well as distinct autonomous formation and dissolution of distinct polymer populations. Our work demonstrates a way to construct autonomous supramolecular materials whose properties depend on the timing of molecular instructions for self-assembly, and can be immediately extended to a variety of other nucleic acid circuits and assemblies.

Science & Technology - Other Topics↗

Influence of Entrainment on Centimeter-Scale Cloud Microphysics in Marine Stratocumulus Clouds Observed during CSET

Abstract Cloud microphysical relationships observed during the Cloud System Evolution in the Trades (CSET) campaign held between Northern California and Hawaii were analyzed to study the effects of entrainment and subsequent mixing of free-tropospheric and cloudy air on cloud microphysical properties of marine stratocumulus clouds. The data measured by Holographic Detector for Clouds (HOLODEC) were extensively used because they could provide the 3D positions and sizes of droplets within sample volume on the centimeter scale, making it possible to explore the 3D spatial distribution of droplets, which has not been possible for conventional cloud probes. This study focused on analyzing the 3D spatial distribution of droplets and visual traits of inhomogeneous mixing and on quantifying the relationship between 3D spatial distributions and traits of inhomogeneous mixing. Two types of spatial distributions are compared. The first is measured droplet spatial distribution and the second type is generated randomly distributed droplets using the Monte Carlo approach, that is, to analyze whether or not clustering is strong enough to classify as a clustered distribution for a hologram. The difference between the two types of spatial distributions depends on whether they are affected by entrainment and mixing. The holograms observed near the cloud top, where the effects of entrainment and mixing would be immediate, showed relatively high confidence in the significance test for spatially clustered populations of droplets. Moreover, spatially clustered holograms appeared to exhibit stronger visual traits of inhomogeneous mixing than perfectly randomly distributed holograms only when observed near the cloud top. On the other hand, these characteristics did not appear for holograms observed deeper into the cloud where the effects of entrainment and mixing would be reduced. Such 3D structural characteristics of droplet distributions seem to be consistent with vertical circulation mixing.

Meteorology & Atmospheric Sciences↗

Creation of discrete active site domains via mesoporous silica poly(styrene) composite materials for incompatible acid–base cascade reactions

This work highlights the design and synthesis of bifunctional mesoporous silicate – polymer composite dual acid–base supported cascade catalysts. Compartmentalization of the two incompatible active sites is sought by segregating acid sites on the silica surface, and base sites within polymer chains and/or polymer domains. The ability to isolate and segregate active sites via control of the mesoporous silica pore size and polymer molecular weight is probed with silica samples functionalized by a grafting-to process. Supplemental activator and reducing agent (SARA) atom transfer radical polymerization is used to synthesize random copolymers containing protected primary amines. Thiol–ene ‘click’ chemistry facilitates silica functionalization via a convergent approach, with the ene-functionalized polymer end group and silica-grafted thiols forming SBA/MCM-SH-poly(styrene-co-2-(4-vinylbenzyl)isoindoline-1,3-dione). Polymer deprotection and thiol oxidation produces primary amine/sulfonic acid containing composite catalysts. With the polymer supported Lewis base and silica grafted Brønsted acid, the two-step deacetalization – Knoevenagel condensation cascade is explored to assess the ability of these polymer/silica hybrids to segregate active sites, allowing both acid and base site accessibility. Six composite catalysts are synthesized and tested in individual and cascade reactions with kinetic results demonstrating that lower molecular weight SBA-15-P1 and MCM-41-P1 catalysts outperform (higher turnover frequencies and initial rates) their higher molecular weight analogues, as well as a polymer-free system containing molecular active sites dispersed on the silica surface. Higher molecular weight composite catalysts perform more poorly due to limited chain solubility, mass transfer limitations, and poor catalyst accessibility. In many cases, the polymer chains effectively thread into the mesopores, with higher molecular weight polymers leading to pore blockage and inhibited mass transfer.

36 MATERIALS SCIENCE↗

Kubo-Anderson theory of polariton line shape

We apply the Kubo-Anderson stochastic theory of molecular spectral line shapes to the case of polaritons formed in the collective strong-coupling regime. We investigate both the fast and slow limits of the random frequency modulation of the emitter as well as the intermediate regime and show how the interplay between the characteristic timescales of the cavity and the molecular disorder is expressed in the observed polaritons line shapes. The analytical solution obtained for the slow limit is valid for any ratio between the inhomogeneous broadening of the molecules and the Rabi splitting, which is especially relevant for molecular polaritons where these two quantities can be of the same order of magnitude.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cross Entropy Benchmark for Measurement-Induced Phase Transitions

Here, we investigate prospects of employing the linear cross entropy to experimentally access measurement-induced phase transitions without requiring any postselection of quantum trajectories. For two random circuits that are identical in the bulk but with different initial states, the linear cross entropy χ between the bulk measurement outcome distributions in the two circuits acts as an order parameter, and can be used to distinguish the volume law from area law phases. In the volume law phase (and in the thermodynamic limit) the bulk measurements cannot distinguish between the two different initial states, and χ = 1. In the area law phase χ < 1. For circuits with Clifford gates, we provide numerical evidence that χ can be sampled to accuracy ϵ from O⁢(1/ϵ 2 ) trajectories, by running the first circuit on a quantum simulator without postselection, aided by a classical simulation of the second. We also find that for weak depolarizing noise the signature of the measurement-induced phase transitions is still present for intermediate system sizes. In our protocol we have the freedom of choosing initial states such that the “classical” side can be simulated efficiently, while simulating the “quantum” side is still classically hard.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The influence of preexisting host rock damage on fault network localization

The transition from stable to unstable fracture propagation occurs when fractures begin to interact and link. Thus, fracture network coalescence controls how rocks and engineered structures fail. Here, to constrain the factors that influence localization in shear zones under brittle conditions, we build discrete element method models with a rough fault embedded in a shear zone. We add varying numbers of diffuse, randomly-placed weaknesses to examine the influence of diffuse damage on fracture network localization. The number of weaknesses controls the localization behavior of the fault network and the final fault geometry. We quantify localization using the Gini coefficient of the fracture volume, which measures the nonuniformity in a population. Each model generally increases in localization toward failure. However, models with more diffuse damage experience delocalization phases that are superimposed on the overall trend of increasing localization. The observed link between delocalization and host rock damage may help explain the varying localization of low magnitude seismicity in southern California. Models with more diffuse damage produce more complex fault geometries comprised of several parallel strands of wing cracks. The propagation of these wing cracks reduces the shear stress acting on the model boundaries, indicating that this fracture development increases the mechanical efficiency of the system.

58 GEOSCIENCES↗

Evaluating Material Design Principles for Calcium-Ion Mobility in Intercalation Cathodes

Multivalent-ion batteries offer an alternative to Li-based technologies, with the potential for greater sustainability, improved safety, and higher energy density, primarily due to their rechargeable system featuring a passivating metal anode. Although a system based on the Ca 2+ /Ca couple is particularly attractive given the low electrochemical plating potential of Ca 2+ , the remaining challenge for a viable rechargeable Ca battery is to identify Ca cathodes with fast ion transport. In this work, a high-throughput computational pipeline is adapted to (1) discover novel Ca cathodes in a largely unexplored space of empty intercalation hosts and (2) develop material design rules for Ca-ion mobility. One candidate from the screening, W 2 O 3 (PO 4 ) 2 , is confirmed to have a low Nudged Elastic Band (NEB) barrier of 168 meV within a one-dimensional (1D) ion percolation topology. This candidate is subsequently synthesized and electrochemically tested, achieving reversible Ca cycling with a capacity of 25 mA h/g. To further accelerate the screening for promising Ca intercalation electrodes, machine learning (ML) Random Forest (RF) and Extreme Gradient Boosting (XGB) classification models are created with local environment descriptors based on a large, structurally and chemically diverse dataset of minimum energy pathways, spanning over 5,000 density functional theory (DFT) site energy calculations. Accuracies of 92% are achieved, material design metrics are quantified, ML force-fields are leveraged in an accelerated iteration of the screening, and a total of 27 novel Ca cathode materials are highlighted for further investigation.

25 ENERGY STORAGE↗

Femtosecond Laser-Induced Nano-Joining of Volatile Tellurium Nanotube Memristor

Nanowire/nanotube memristor devices provide great potential for random-access high-density resistance storage. However, fabricating high-quality and stable memristors is still challenging. This paper reports multileveled resistance states of tellurium (Te) nanotube based on the clean-room free femtosecond laser nano-joining method. The temperature for the entire fabrication process was maintained below 190 °C. A femtosecond laser joining technique was used to form nanowire memristor units with enhanced properties. Femtosecond (fs) laser-irradiated silver-tellurium nanotube-silver structures resulted in plasmonic-enhanced optical joining with minimal local thermal effects. This produced a junction between the Te nanotube and the silver film substrate with enhanced electrical contacts. Noticeable changes in memristor behavior were observed after fs laser irradiation. Capacitor-coupled multilevel memristor behavior was observed. Compared to previous metal oxide nanowire-based memristors, the reported Te nanotube memristor system displayed a nearly two-order stronger current response. The research displays that the multileveled resistance state is rewritable with a negative bias.

42 ENGINEERING↗

An effective air–liquid contactor for CO 2 direct air capture using aqueous solvents

Here, the development of a cost-effective, corrosion resistant, high-flux direct air capture (HiDAC) contactor for a solvent-based direct air capture (DAC) process is reported. Literature technoeconomic analyses suggest that the air–liquid contactor can cost over 20 % of the overall DAC plant’s annualized capital costs. To bring down the overall cost of DAC, it is imperative that an effective contactor is developed. A hybrid contactor consisting of a commercial polyvinylchloride structured packing enhanced with stainless-steel 410 random packing has been developed to provide a high surface area for air–liquid contact. The contactor geometry, wettability, corrosion resistance, pressure drop, along with its CO 2 uptake efficiency, CO 2 uptake rates, and extended loading potential using potassium sarcosinate solutions are investigated. Results show that the HiDAC contactor has a relatively high specific surface area (885 m 2 /m 3 ), which allows for CO 2 uptake efficiencies of up to 75 % and capture rates of up to 550 g of CO 2 per day for a 0.3 × 0.25 × 0.3 m contactor. The contactor also exhibits high levels of wettability and corrosion resistance with amino acid-based DAC solvents. A CO 2 uptake model was developed, and modeling results are compared to experimental data to simulate and predict the performance of the contactor in a DAC process using potassium sarcosinate solvent. The system’s overall mass transfer coefficient and theoretical pressure drop were also calculated, and these results were compared to DAC data found in literature. The results presented indicate that the HiDAC contactor is well suited for DAC due to its high specific surface area, resistance to corrosion, and high degree of wettability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Global River Topology (GRIT): A Bifurcating River Hydrography

Existing global river networks underpin a wide range of hydrological applications but do not represent channels with divergent river flows (bifurcations, multi‐threaded channels, canals), as these features defy the convergent flow assumption that elevation‐derived networks (e.g., HydroSHEDS, MERIT Hydro) are based on. Yet, bifurcations are important features of the global river drainage system, especially on large floodplains and river deltas, and are also often found in densely populated regions. Here we developed the first raster and vector‐based Global RIver Topology that not only represents the tributaries of the global drainage network but also the distributaries, including multi‐threaded rivers, canals and deltas. We achieve this by merging a 30 m Landsat‐based river mask with elevation‐generated streams to ensure a homogeneous drainage density outside of the river mask for rivers narrower than approximately 30 m. Crucially, we employ the new 30 m digital terrain model, FABDEM, based on TanDEM‐X, which shows greater accuracy over the traditionally used SRTM derivatives. After vectorization and pruning, directionality is assigned by a series of elevation, flow angle and continuity approaches. The new global network and its attributes are validated using gauging stations, comparison with existing networks, and randomized manual checks. The new network represents 19.6 million km of streams and rivers with drainage areas greater than 50 km 2 and includes 67,495 bifurcations. With the advent of hyper‐resolution modeling and artificial intelligence, GRIT is expected to greatly improve the accuracy of many river‐based applications such as flood forecasting, water availability and quality simulations, or riverine habitat mapping.

54 ENVIRONMENTAL SCIENCES↗

Pyrocumulonimbus Events Over British Columbia in 2017: An Ensemble Model Study of Parameter Sensitivities and Climate Impacts of Wildfire Smoke in the Stratosphere

Abstract The Pyrocumulonimbus (pyroCb) events over British Columbia in 2017 were observed in the lower stratosphere for about 8–10 months after the smoke injections. Several previous studies used global climate models to investigate the physical parameters for the 2017 pyroCb events, but the conclusions show strong model dependency. In this study, we use the Energy Exascale Earth System Model (E3SM) and complete an ensemble of runs exploring three injection parameters: smoke aerosol mass, the percentage of black carbon within the smoke aerosols, and plume injection height. Additionally, we consider the heterogeneous reaction of ozone and primary organic matter. According to the satellite daily observed aerosol optical depth (AOD), we find that the best ensemble member is the simulation with 0.4 Tg of smoke, 3% of which is black carbon, a 13.5 km smoke injection height, and a 10 −5 probability factor of the heterogeneous reaction. Besides AOD, we examine the ensemble score based on the metrics used in previous studies: the metrics of the extinction coefficient at 18 km altitude and the maximum plume height. The conclusion of the best estimate of the injection parameters for 2017 pyroCb events shows strong not only model but also evaluation metric dependency. We use the Random Forest machine learning technique to quantify the relative importance of each parameter in accurately simulating the 2017 pyroCb events and find that the injection height is the most critical feature, no matter which metric is used to score the ensemble members.

54 ENVIRONMENTAL SCIENCES↗