Development of a Cloud-based Web-App for Wellbore Stability Analysis
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02 PETROLEUM↗
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Efficient computational design of two-dimensional van der Waals heterostructures: Band alignment, lattice mismatch, and machine learning
Here, we develop a computational database, website applications (web-apps), and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D) heterostructures. Using density functional theory (DFT) based lattice parameters and electronic band energies for 674 nonmetallic exfoliable 2D materials, we generate 226 779 possible bilayer heterostructures. We classify these heterostructures into type-I, -II, and -III systems according to Anderson’s rule, which is based on the relative band alignments of the noninteracting monolayers. We find that type II is the most common and type III the least common heterostructure type. We subsequently analyze the chemical trends for each heterostructure type in terms of the Periodic Table of constituent elements. The band alignment data can also be used for identifying photocatalysts and high-work-function 2D metals for contacts. We validate our results by comparing them to experimental data as well as hybrid-functional predictions. Additionally, we carry out DFT calculations of a few selected systems (MoS 2 /WSe 2 , MoS 2 /h-BN, and MoSe 2 /CrI 3 ), to compare the band-alignment description with the predictions from Anderson’s rule. We develop web-apps to enable users to virtually create combinations of 2D materials and predict their properties. Additionally, we use ML tools to predict band-alignment information for 2D materials. The web-apps, tools, and associated data will be distributed through the JARVIS-HETEROSTRUCTURE website. Our analysis, results, and the developed web-apps can be applied to the screening and design applications, such as finding alternative photocatalysts, photodetectors, and high-work-function (WF) 2D-metal contacts.
2-dimensional systems↗
EcoPLOT: dynamic analysis of biogeochemical data
Motivation: We have created EcoPLOT (parameterized linkage of omics-driven technologies), a web-app for the dynamic, interactive analysis of biogeochemical datasets that combines state-of-the-art analysis tools to statistically and graphically explore environmental, geochemical and microbiome datasets. Using the iterative random forest, a machine learning algorithm, EcoPLOT allows for the de novo discovery of drivers which exhibit significant impact on plant, microbial or soil dynamics. Availability and implementation: EcoPLOT is built entirely within the R language. It can be accessed through any system where R is installed, including Windows, Mac and most Linux systems. EcoPLOT is free to use and can be accessed at https://github.com/cdsanchez18/EcoPLOT.
59 BASIC BIOLOGICAL SCIENCES↗
The ParFlow Sandtank: An interactive educational tool making invisible groundwater visible
Physical aquifer models are a highly effective teaching tool for hydrology education, however they come with inherent limitations that include the high cost to purchase, the static configuration of the model materials, the time required to visualize hydrogeological phenomena, and the effort to reset and clean them over time. To address these and other limitations, we have developed an interactive computer simulation of a physical aquifer model called the ParFlow Sandtank. In this gamified interface, users run the simulation using a familiar web-app like interface with sliders and buttons while learning real hydrologic concepts. Our user interface allows participants to dive into the world of hydrology, understanding assumptions about model parameters such as hydraulic conductivity, making decisions about inputs to groundwater aquifer systems such as pumping rates, visualizing outputs such as stream flow, transport, and saturation, and exploring various factors that impact real environmental systems such as climate change. The ParFlow Sandtank has already been used in a variety of educational settings with more than 9,000 users per year, and we feel this emerging educational tool can be used broadly in educational environments and can be scaled-up to provide greater accessibility for students and educators. Here we present the capabilities and workflow of the ParFlow Sandtank, two use cases, and additional tools and custom templates that have been developed to support and enhance the reach of the ParFlow Sandtank.
54 ENVIRONMENTAL SCIENCES↗