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  1. Free, publicly-accessible full text available November 1, 2022
  2. Free, publicly-accessible full text available November 1, 2022
  3. Abstract Over the course of his career, Fuqing Zhang drew vital new insights into the dynamics of meteorologically significant mesoscale gravity waves (MGWs), including their generation by unbalanced jet streaks, their interaction with fronts and organized precipitation, and their importance in midlatitude weather and predictability. Zhang was the first to deeply examine “spontaneous balance adjustment”—the process by which MGWs are continuously emitted as baroclinic growth drives the upper-level flow out of balance. Through his pioneering numerical model investigation of the large-amplitude MGW event of 4 January 1994, he additionally demonstrated the critical role of MGW–moist convection interaction in wave amplification.more »Zhang’s curiosity-turned-passion in atmospheric science covered a vast range of topics and led to the birth of new branches of research in mesoscale meteorology and numerical weather prediction. Yet, it was his earliest studies into midlatitude MGWs and their significant impacts on hazardous weather that first inspired him. Such MGWs serve as the focus of this review, wherein we seek to pay tribute to his groundbreaking contributions, review our current understanding, and highlight critical open science issues. Chief among such issues is the nature of MGW amplification through feedback with moist convection, which continues to elude a complete understanding. The pressing nature of this subject is underscored by the continued failure of operational numerical forecast models to adequately predict most large-amplitude MGW events. Further research into such issues therefore presents a valuable opportunity to improve the understanding and forecasting of this high-impact weather phenomenon, and in turn, to preserve the spirit of Zhang’s dedication to this subject.« less
    Free, publicly-accessible full text available January 1, 2023
  4. ABSTRACT: Molecular simulations with atomistic or coarse- 6 grained force fields are a powerful approach for understanding and 7 predicting the self-assembly phase behavior of complex molecules. 8 Amphiphiles, block oligomers, and block polymers can form 9 mesophases with different ordered morphologies describing the 10 spatial distribution of the blocks, but entirely amorphous nature for 11 local packing and chain conformation. Screening block oligomer 12 chemistry and architecture through molecular simulations to find 13 promising candidates for functional materials is aided by effective 14 and straightforward morphology identification techniques. Captur- 15 ing 3-dimensional periodic structures, such as ordered network 16more »morphologies, is hampered by the requirement that the number of 17 molecules in the simulated system and the shape of the periodic simulation box need to be commensurate with those of the resulting 18 network phase. Common strategies for structure identification include structure factors and order parameters, but these fail to 19 identify imperfect structures in simulations with incorrect system sizes. Building upon pioneering work by DeFever et al. [Chem. Sci. 20 2019, 10, 7503−7515] who implemented a PointNet (i.e., a neural network designed for computer vision applications using point 21 clouds) to detect local structure in simulations of single-bead particles and water molecules, we present a PointNet for detection of 22 nonlocal ordered morphologies of complex block oligomers. Our PointNet was trained using atomic coordinates from molecular 23 dynamics simulation trajectories and synthetic point clouds for ordered network morphologies that were absent from previous 24 simulations. In contrast to prior work on simple molecules, we observe that large point clouds with 1000 or more points are needed 25 for the more complex block oligomers. The trained PointNet model achieves an accuracy as high as 0.99 for globally ordered 26 morphologies formed by linear diblock, linear triblock, and 3-arm and 4-arm star-block oligomers, and it also allows for the discovery 27 of emerging ordered patterns from nonequilibrium systems.« less
  5. Free, publicly-accessible full text available September 1, 2022
  6. Here we present a new theoretical framework that connects the error growth behavior in numerical weather prediction (NWP) with the atmospheric kinetic energy spectrum. Building on previous studies, our newly proposed framework applies to the canonical observed atmospheric spectrum that has a -3 slope at synoptic scales and a -5/3 slope at smaller scales. Based on this realistic hybrid energy spectrum, our new experiment using hybrid numerical models provides reasonable estimations for the finite predictable ranges at different scales. We further derive an analytical equation that helps understand the error growth behavior. Despite its simplicity, this new analytical error growthmore »equation is capable of capturing the results of previous comprehensive theoretical and observational studies of atmospheric predictability. The success of this new theoretical framework highlights the combined effects of quasi-two-dimensional dynamics at synoptic-scales (-3 slope) and three-dimensional turbulence-like small-scale chaotic flows (-5/3 slope) in dictating the error growth. It is proposed that this new framework could serve as a guide for understanding and estimating the predictability limit in the real world.« less
  7. We develop an open-access database that provides a large array of datasets specialized for magnetic compounds as well as magnetic clusters. Our focus is on rare-earth-free magnets. Available datasets include (i) crystallography, (ii) thermodynamic properties, such as the formation energy, and (iii) magnetic properties that are essential for magnetic-material design. Our database features a large number of stable and metastable structures discovered through our adaptive genetic algorithm (AGA) searches. Many of these AGA structures have better magnetic properties when compared to those of the existing rare-earth-free magnets and the theoretical structures in other databases. Our database places particular emphasis onmore »site-specific magnetic data, which are obtained by high-throughput first-principles calculations. Such site-resolved data are indispensable for machine-learning modeling. We illustrate how our data-intensive methods promote efficiency of the experimental discovery of new magnetic materials. Our database provides massive datasets that will facilitate an efficient computational screening, machine-learning-assisted design, and the experimental fabrication of new promising magnets.« less