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Clustering Cu-S based compounds using periodic table representation and compositional Wasserstein distance.
Sci Rep
December 2024
Key Laboratory of Computing Power Network and Information Security, Shandong Computer Science Center (National Supercomputing Center in Jinan), Ministry of Education, Qilu University of Technology (Shandong Academy of Sciences), Jinan, 250013, Shandong, P. R. China.
Crystal structure similarity is useful for the chemical analysis of nowadays big materials databases and data mining new materials. Here we propose to use two-dimensional Wasserstein distance (earth mover's distance) to measure the compositional similarity between different compounds, based on the periodic table representation of compositions. To demonstrate the effectiveness of our approach, 1586 Cu-S based compounds are taken from the inorganic crystal structure database (ICSD) to form a validation dataset.
View Article and Find Full Text PDFOrientation-selective spin-polarized edge states in monolayer NiI.
Nat Commun
December 2024
Institute of Physics, Chinese Academy of Sciences, Beijing, China.
Spin-polarized edge states in two-dimensional materials hold promise for spintronics and quantum computing applications. Constructing stable edge states by tailoring two-dimensional semiconductor materials with bulk-boundary correspondence is a feasible approach. Recently layered NiI is suggested as a two-dimensional type-II multiferroic semiconductor with intrinsic spiral spin ordering and chirality-induced electric polarization.
View Article and Find Full Text PDFElucidating governing factors of PFAS removal by polyamide membranes using machine learning and molecular simulations.
Nat Commun
December 2024
School of Civil & Environmental Engineering, Georgia Institute of Technology, Atlanta, GA, 30332, USA.
Per- and polyfluoroalkyl substances (PFASs) have recently garnered considerable concerns regarding their impacts on human and ecological health. Despite the important roles of polyamide membranes in remediating PFASs-contaminated water, the governing factors influencing PFAS transport across these membranes remain elusive. In this study, we investigate PFAS rejection by polyamide membranes using two machine learning (ML) models, namely XGBoost and multimodal transformer models.
View Article and Find Full Text PDFFast and sensitive multivalent spatial pattern-recognition for circular RNA detection.
Nat Commun
December 2024
Department of Pharmacology, Jiangsu Provincial Key Laboratory of Critical Care Medicine, School of Medicine, Southeast University, Nanjing, China.
While circular RNAs (circRNAs) exhibit lower abundance compared to corresponding linear RNAs, they demonstrate potent biological functions. Nevertheless, challenges arise from the low concentration and distinctive structural features of circRNAs, rendering existing methods operationally intricate and less sensitive. Here, we engineer an intelligent tetrahedral DNA framework (TDF) possessing precise spatial pattern-recognition properties with exceptional sensing speed and sensitivity for circRNAs.
View Article and Find Full Text PDFLaser scribed proton exchange membranes for enhanced fuel cell performance and stability.
Nat Commun
December 2024
Department of Chemical Engineering, Electrochemical Innovation Lab, University College London, London, UK.
High-temperature proton exchange membrane fuel cells (HT-PEMFCs) offer solutions to challenges intrinsic to low-temperature PEMFCs, such as complex water management, fuel inflexibility, and thermal integration. However, they are hindered by phosphoric acid (PA) leaching and catalyst migration, which destabilize the critical three-phase interface within the membrane electrode assembly (MEA). This study presents an innovative approach to enhance HT-PEMFC performance through membrane modification using picosecond laser scribing, which optimises the three-phase interface by forming a graphene-like structure that mitigates PA leaching.
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