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71. A software package for plasma facing component analysis and design: the Heat flux Engineering Analysis Toolkit (HEAT)

Author(s):
Looby, Tom; Reinke, Matthew; Wingen, Andreas; Menard, Jonathan; Gerhardt, Stefan; Gray, Travis; Donovan, David; Unterberg, Ezekial; Klabacha, Jonathan; Messineo, Mike
Abstract:
The engineering limits of plasma facing components (PFCs) constrain the allowable operational space of tokamaks. Poorly managed heat fluxes that push the PFCs beyond their limits not only degrade core plasma performance via elevated impurities, but can also result in PFC failure due to thermal stresses or melting. Simple axisymmetric assumptions fail to capture the complex interaction between 3D PFC geometry and 2D or 3D plasmas. This results in fusion systems that must either operate with increased risk or reduce PFC loads, potentially through lower core plasma performance, to maintain a nominal safety factor. High precision 3D heat flux predictions are necessary to accurately ascertain the state of a PFC given the evolution of the magnetic equilibrium. A new code, the Heat flux Engineering Analysis Toolkit (HEAT), has been developed to provide high precision 3D predictions and analysis for PFCs. HEAT couples many otherwise disparate computational tools together into a single open source python package. Magnetic equilibrium, engineering CAD, finite volume solvers, scrape off layer plasma physics, visualization, high performace computing, and more, are connected in a single web-based user interface. Linux users may use HEAT without any software prerequisites via an appImage. This manuscript introduces HEAT, discusses the software architecture, presents first HEAT results, and outlines physics modules in development.
Type:
Dataset
Issue Date:
March 2021

72. A thermodynamic phase transition in magnetic reconnection

Author(s):
Jara-Almonte, Jonathan; Hantao, Ji
Abstract:
Data supporting the manuscript "A thermodynamic phase transition in magnetic reconnection" published in Physical Review Letters.
Type:
Dataset
Issue Date:
7 July 2021

73. Alternative energy vehicle deployment coupled with decarbonizing electricity generation amplifies climate, air quality and health co-benefits in China

Author(s):
Peng, Liqun; Liu, Feiqi; Zhou, Mi; Li, Mingwei; Zhang, Qiang; Mauzerall, Denise L.
Abstract:
China is the world's largest carbon emitter and suffers from severe air pollution. About one million deaths in China were attributable to air pollution in 2017. Alternative energy vehicles (AEVs), e.g. electric, hydrogen fuel cell, and natural gas vehicles, can help achieve both carbon emission mitigation and air quality improvement. However, climate, air quality and health co-benefit of AEVs powered by deeply decarbonized electricity generation remain poorly quantified. Here, we conduct a quantitative integrated assessment of the air quality, health, carbon emission mitigation and economic benefits of AEV deployment as the electricity grid decarbonizes in China. We find population-weighted annual PM2.5 and summer O3 concentration can decrease as large as 5.7μgm−3 and 4.9ppb. Annual avoided premature mortalities and years of life lost resulting from improved ambient air pollution can be as large as ~329,000 persons and ~1,611,000 years. We thus show that maximizing climate, air quality and health benefits of AEV deployment in China requires rapid decarbonization of the power system.
Type:
Dataset
Issue Date:
17 June 2021

74. CPCB continuous monitoring air quality data for India, from 2015-2019

Author(s):
Sharma, Disha; Mauzerall, Denise
Abstract:
The dataset is a compilation of real time ground observations of criteria pollutants monitored at the Central Pollution Control Board (CPCB) continuous stations in India, from 2015-2019. Pollutants included are PM2.5, PM10, SO2, NO2 and O3 and are archived at every hour for all stations across India.
Type:
Dataset
Issue Date:
15 October 2021

75. Chiral Tetramer Molecular Model

Author(s):
Petsev, Nikolai D.; Stillinger, Frank H.; Debenedetti, Pablo G.
Abstract:
Source code for our energy-conserving reformulation of the 4-site molecular model for chiral phenomena originally introduced by Latinwo et al. [F. Latinwo, F. H. Stillinger, and P. G. Debenedetti, Molecular Model for Chirality Phenomena, J. Chem. Phys. 145, 154503 (2016)]. The reformulation includes an additional 8-body force that arises from an explicit configuration-dependent term in the potential energy function, resulting in a coarse-grained energy-conserving force field for molecular dynamics simulations of chirality phenomena. In this model, the coarse-grained interaction energy between two tetramers depends on their respective chiralities, and is controlled by a parameter λ, where favors local configurations involving tetramers of opposite chirality, and gives energetic preference to configurations involving tetramers of the same chirality. The source code is for use with the LAMMPS simulation package.
Type:
Software
Issue Date:
3 August 2021

76. Code and data from "Comparative genomic analysis reveals varying levels of mammalian adaptation to coronavirus infections"

Author(s):
King, Sean
Abstract:
Severe acute respiratory coronavirus 2 (SARS-CoV-2), the causative agent of COVID-19, is of zoonotic origin. Evolutionary analyses assessing whether coronaviruses similar to SARS-CoV-2 infected ancestral species of modern-day animal hosts could be useful in identifying additional reservoirs of potentially dangerous coronaviruses. We reasoned that if a clade of species has been repeatedly exposed to a virus, then their proteins relevant for viral entry may exhibit adaptations that affect host susceptibility or response. We perform comparative analyses across the mammalian phylogeny of angiotensin-converting enzyme 2 (ACE2), the cellular receptor for SARS-CoV-2, in order to uncover evidence for selection acting at its binding interface with the SARS-CoV-2 spike protein. We uncover that in rodents there is evidence for adaptive amino acid substitutions at positions comprising the ACE2-spike interaction interface, whereas the variation within ACE2 proteins in primates and some other mammalian clades is not consistent with evolutionary adaptations. We also analyze aminopeptidase N (APN), the receptor for the human coronavirus 229E, a virus that causes the common cold, and find evidence for adaptation in primates. Altogether, our results suggest that the rodent and primate lineages may have had ancient exposures to viruses similar to SARS-CoV-2 and HCoV-229E, respectively. Included in this repository are the instructions and corresponding code required to build the dataset and run the analysis in the manuscript.
Type:
Dataset
Issue Date:
28 September 2021

77. Coupling between Alfven wave and Kelvin-Helmholtz waves in the low latitude boundary layer

Author(s):
Kim, Eun-Hwa; Johnson, Jay; Nykyri, Katariina
Abstract:
The Kelvin-Helmholtz (KH) instability of magnetohydrodynamic surface waves at the low latitude boundary layer is examined using both an eigenfrequency analysis and a time-dependent wave simulation. The analysis includes the effects of sheared flow and Alfven velocity gradient. When the magnetosheath flows are perpendicular to the ambient magnetic field direction, unstable KH waves that propagate obliquely to the sheared flow direction occur at the sheared flow surface when the Alfv\'en Mach number is higher than an instability threshold. Including a shear transition layer between the magnetosphere and magnetosheath leads to secondary KH waves (driven by the sheared flow) that are coupled to the resonant surface Alfven wave. There are remarkable differences between the primary and the secondary KH waves including wave frequency, the growth rate, and the ratio between transverse and the compressional component. The secondary KH wave energy is concentrated near the shear Alfven wave frequency at the magnetosheath with a lower frequency than the primary KH waves. Although the growth rate of the secondary KH waves is lower than the primary KH waves, the threshold condition is lower, so it is expected that these types of waves will dominate at lower Mach number. Because the transverse component of the secondary KH waves is stronger than the primary KH waves, more efficient wave energy transfer from the boundary layer to the inner magnetosphere is also predicted.
Type:
Dataset
Issue Date:
December 2021

78. CrvA and CrvB form a curvature-inducing module sufficient to induce cell shape complexity in Gram-negative bacteria

Author(s):
Martin, Nicholas R; Blackman, Edith; Bratton, Benjamin P; Chase, Katelyn J; Bartlett, Thomas M; Gitai, Zemer
Abstract:
Bacterial species have diverse cell shapes that enable motility, colonization, and virulence. The cell wall defines bacterial shape and is primarily built by two cytoskeleton-guided synthesis machines, the elongasome and the divisome. However, the mechanisms producing complex shapes, like the curved-rod shape of Vibrio cholerae, are incompletely defined. Previous studies have reported that species-specific regulation of cytoskeleton-guided machines enables formation of complex bacterial shapes such as cell curvature and cellular appendages. In contrast, we report that CrvA and CrvB are sufficient to induce complex cell shape autonomously of the cytoskeleton in V. cholerae. The autonomy of the CrvAB module also enables it to induce curvature in the Gram-negative species Escherichia coli, Pseudomonas aeruginosa, Caulobacter crescentus, and Agrobacterium tumefaciens. Using inducible gene expression, quantitative microscopy, and biochemistry we show that CrvA and CrvB circumvent the need for patterning via cytoskeletal elements by regulating each other to form an asymmetrically-localized, periplasmic structure that directly binds to the cell wall. The assembly and disassembly of this periplasmic structure enables dynamic changes in cell shape. Bioinformatics indicate that CrvA and CrvB may have diverged from a single ancestral hybrid protein. Using fusion experiments in V. cholerae, we find that a synthetic CrvA/B hybrid protein is sufficient to induce curvature on its own, but that expression of two distinct proteins, CrvA and CrvB, promotes more rapid curvature induction. We conclude that morphological complexity can arise independently of cell shape specification by the core cytoskeleton-guided synthesis machines.
Type:
Dataset
Issue Date:
2021

79. Data corresponding to our paper on "Chemotactic smoothing of collective migration"

Author(s):
Bhattacharjee, Tapomoy; Amchin, Daniel; Alert, Ricard; Ott, Jenna; Datta, Sujit
Abstract:
Collective migration -- the directed, coordinated motion of many self-propelled agents -- is a fascinating emergent behavior exhibited by active matter that has key functional implications for biological systems. Extensive studies have elucidated the different ways in which this phenomenon may arise. Nevertheless, how collective migration can persist when a population is confronted with perturbations, which inevitably arise in complex settings, is poorly understood. Here, by combining experiments and simulations, we describe a mechanism by which collectively migrating populations smooth out large-scale perturbations in their overall morphology, enabling their constituents to continue to migrate together. We focus on the canonical example of chemotactic migration of Escherichia coli, in which fronts of cells move via directed motion, or chemotaxis, in response to a self-generated nutrient gradient. We identify two distinct modes in which chemotaxis influences the morphology of the population: cells in different locations along a front migrate at different velocities due to spatial variations in (i) the local nutrient gradient and in (ii) the ability of cells to sense and respond to the local nutrient gradient. While the first mode is destabilizing, the second mode is stabilizing and dominates, ultimately driving smoothing of the overall population and enabling continued collective migration. This process is autonomous, arising without any external intervention; instead, it is a population-scale consequence of the manner in which individual cells transduce external signals. Our findings thus provide insights to predict, and potentially control, the collective migration and morphology of cell populations and diverse other forms of active matter.
Type:
Dataset
Issue Date:
24 June 2021

80. Data for "A New Open-path Eddy Covariance Method for N2O and Other Trace Gases that Minimizes Temperature Corrections"

Author(s):
Pan, Da; Gelfand, Ilya; Tao, Lei; Abraha, Michael; Sun, Kang; Guo, Xuehui; Chen, Jiquan; Robertson, G. Philip; Zondlo, Mark A.
Abstract:
This dataset contains spectroscopic simulations, experimental results for the 2202 cm-1 N2O absorption line, and N2O flux measurements shown in "A New Open-path Eddy Covariance Method for N2O and Other Trace Gases that Minimizes Temperature Corrections" by Da Pan, Ilya Gelfand, Lei Tao, Michael Abraha, Kang Sun, Xuehui Guo, Jiquan Chen, G. Philip Robertson, and Mark A. Zondlo. The HITRAN Application Programming Interface (HAPI) with HITRAN 2016 was used for spectroscopic simulations. Experiments were conducted to quantify H2O-broadened half-width at half maximum and validate spectroscopic simulations. N2O flux was measured with both eddy covariance and static chamber methods.
Type:
Dataset
Issue Date:
26 October 2021