Scholarly Works, Chemical Engineering
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Browsing Scholarly Works, Chemical Engineering by Subject "03 Chemical Sciences"
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- Interpretable Machine Learning of Chemical Bonding at Solid SurfacesOmidvar, Noushin; Pillai, Hemanth Somarajan; Wang, Shih-Han; Mou, Tianyou; Wang, Siwen; Athawale, Andy; Achenie, Luke E. K.; Xin, Hongliang (American Chemical Society, 2021-11-25)Understanding the nature of chemical bonding and its variation in strength across physically tunable factors is important for the development of novel catalytic materials. One way to speed up this process is to employ machine learning (ML) algorithms with online data repositories curated from high-throughput experiments or quantum-chemical simulations. Despite the reasonable predictive performance of ML models for predicting reactivity properties of solid surfaces, the ever-growing complexity of modern algorithms, e.g., deep learning, makes them black boxes with little to no explanation. In this Perspective, we discuss recent advances of interpretable ML for opening up these black boxes from the standpoints of feature engineering, algorithm development, and post hoc analysis. We underline the pivotal role of interpretability as the foundation of next-generation ML algorithms and emerging AI platforms for driving discoveries across scientific disciplines.
- Transparent and Sprayable Surface Coatings that Kill Drug-Resistant Bacteria within Minutes and Inactivate SARS-CoV-2 VirusBehzadinasab, Saeed; Williams, Myra D.; Hosseini, Mohsen; Poon, Leo L. M.; Chin, Alex W. H.; Falkinham, Joseph O. III; Ducker, William A. (American Chemical Society, 2021-11-24)Antimicrobial coatings are one method to reduce the spread of microbial diseases. Transparent coatings preserve the visual properties of surfaces and are strictly necessary for applications such as antimicrobial cell phone screens. This work describes transparent coatings that inactivate microbes within minutes. The coatings are based on a polydopamine (PDA) adhesive, which has the useful property that the monomer can be sprayed, and then the monomer polymerizes in a conformal film at room temperature. Two coatings are described (1) a coating where PDA is deposited first and then a thin layer of copper is grown on the PDA by electroless deposition (PDA/Cu) and (2) a coating where a suspension of Cu2O particles in a PDA solution is deposited in a single step (PDA/Cu2O). In the second coating, PDA menisci bind Cu2O particles to the solid surface. Both coatings are transparent and are highly efficient in inactivating microbes. PDA/Cu kills >99.99% of Pseudomonas aeruginosa and 99.18% of methicillin-resistant Staphylococcus aureus (MRSA) in only 10 min and inactivates 99.98% of SARS-CoV-2 virus in 1 h. PDA/Cu2O kills 99.94% of P. aeruginosa and 96.82% of MRSA within 10 min and inactivates 99.88% of SARS-CoV-2 in 1 h.