Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energy
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DOI: 10.1039/d0nj00633e
Abstract: Density functional theory (DFT) is currently one of the most accurate and yet practical theories used to gain insight into the properties of materials. Although successful, the computational cost required is still the main hurdle… read more here.
Keywords: interaction energy; cluster adsorbate; descriptors predict; interaction ... See more keywords
Development of structural descriptors to predict dissolution rate of volcanic glasses: molecular dynamic simulations
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Ceramic Society"
DOI: 10.1111/jace.18265
Abstract: Establishing the composition-structure-property relationships for amorphous materials is critical for many important natural and engineering processes, including the dissolution of highly complex volcanic glasses. In this investigation, we performed force field molecular dynamics (MD) simulations… read more here.
Keywords: volcanic glasses; development structural; dissolution; predict dissolution ... See more keywords