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Displaying 176 - 200 of 74019

Comprehensive Quantum Calculation of the First Dielectric Virial Coefficient of Water

January 12, 2024
Author(s)
Giovanni Garberoglio, Chiara Lissoni, Luca Spagnoli, Allan H. Harvey
We present a complete calculation, fully accounting for quantum effects and for molecular flexibility, of the first dielectric virial coefficient of water and its isotopologues. The contribution of the electronic polarizability is computed from a state-of

Morphology of Thin-Film Nafion on Carbon as an Analogue of Fuel Cell Catalyst Layers

January 11, 2024
Author(s)
Corey Randall, Lianfeng Zou, Howard Wang, Jingshu Hui, Joaquin Rodriguez-Lopez, Melodie Chen-Glasser, Joseph A. Dura, Steven DeCaluwe
Species transport in thin-film Nafion heavily influences proton exchange membrane (PEMFC) performance, particularly in low-platinum-loaded cells. Literature suggests phase-segregated nano-structures in hydrated Nafion thin films can reduce species mobility

Multi-code Benchmark on Ti K-edge X-ray Absorption Spectra of Ti-O Compounds

January 11, 2024
Author(s)
Fanchen Meng, Benedikt Maurer, Fabian Peschel, Sencer Selcuk, Xiaohui Qu, Mark S Hybertsen, Christian Vorwerk, Claudia Draxl, John Vinson, Deyu Lu
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental

Calculating Pairwise Similarity of Polymer Ensembles via Earth Mover's Distance

January 10, 2024
Author(s)
Jiale Shi, Dylan Walsh, Weizhong Zou, Nathan Rebello, Michael Deagen, Katharina Fransen, Xian Gao, Debra Audus, Bradley Olsen
Synthetic polymers, in contrast to small molecules and deterministic biomacromolecules, are typically ensembles composed of polymer chains with varying numbers, lengths, sequences, chemistry, and topologies. While numerous approaches exist for measuring

Characterizing Styrene Monomer and Oligomers by SEC/MALS/VISC/DRI

January 10, 2024
Author(s)
Andre Striegel
Worldwide polystyrene (PS) production in 2020 was approximately 27 million metric tons, distributed among many nations, making it one of the most heavily imported and exported chemicals. Commercially produced PS usually possesses a broad molar mass

Threshold and Laser Conversion in Nanostructured-Resonator Parametric Oscillators

January 10, 2024
Author(s)
Haixin Liu, Grant Brodnik, Jizhao Zang, David Carlson, Jennifer Black, Scott Papp
We explore optical parametric oscillation (OPO) in nanophotonic resonators, enabling arbitrary, nonlinear phase matching and nearly lossless control of energy conversion. Such pristine OPO laser converters are determined by nonlinear light-matter

Magnetism and Fermiology of Kagome Magnet YMn6Sn4Ge2

January 7, 2024
Author(s)
Hari Bhandari, Rebecca Dally, Peter E. Siegfried, Resham Regmi, Kirrily Rule, Songxue Chi, Jeffrey Lynn, I. Mazin, Nirmal J. Ghimire
Kagome lattice magnets are an interesting class of materials as they can host topological properties in their magnetic and electronic structures. YMn6Sn6 is one such compound in which a series of competing magnetic phases is stabilized by an applied

Adversarial Machine Learning: A Taxonomy and Terminology of Attacks and Mitigations

January 4, 2024
Author(s)
Apostol Vassilev, Alina Oprea, Alie Fordyce, Hyrum Andersen
This NIST AI report develops a taxonomy of concepts and defines terminology in the field of adversarial machine learning (AML). The taxonomy is built on survey of the AML literature and is arranged in a conceptual hierarchy that includes key types of ML

Structure-Aware GNN-Based Deep Transfer Learning Framework For Enhanced Predictive Analytics On Small Materials Data

January 2, 2024
Author(s)
Vishu Gupta, Kamal Choudhary, Brian DeCost, Francesca Tavazza, Carelyn E. Campbell, Wei-keng Liao, Alok Choudhary, Ankit Agrawal
Modern data mining methods have been demonstrated to be effective tools to comprehend and predict materials properties. An essential component in the process of materials discovery is to know which material(s) (represented by their composition and crystal

A Fully Integrated, Automatically Generated DC-DC Converter Maintaining > 75% Efficiency From 398 K Down to 23 K Across Wide Load Ranges in 12-nm FinFET

January 1, 2024
Author(s)
Anhang Li, Jeongsup Lee, Prashansa Mukim, Brian Hoskins, Pragya Shrestha, David Wentzloff, David Blaauw, Dennis Sylvester, Mehdi Saligane
This paper presents a fully integrated recursive successive-approximation switched capacitor (RSC) DC-DC converter implemented using an automatic cell-based layout generation in 12 nm FinFET technology. A novel design methodology is demonstrated based on
Displaying 176 - 200 of 74019