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We investigate the universality of entanglement kinetics in polymer melts. We compare predictions of a recently developed constitutive equation for disentanglement to molecular dynamics simulations of both united-atom polyethylene and Kremer-Grest models
Naisheng Jiang, Tianyi Yu, Meng Zhang, Bailee Barrett, Haofeng Sun, Jun Wang, Ying Luo, Garrett Sternhagen, Sunting Xuan, Guangcui Yuan, Elizabeth Kelley, Shuo Qian, Peter Bonnesen, Kunlun Hung, Donghui Zhang
We investigated the temperature-dependent structural evolution of thermoreversible triblock terpolypeptoid hydrogels, namely poly(N-allyl glycine)-b-poly(N-methyl glycine)-b-poly(N-decyl glycine) (AMD), using small-angle neutron scattering (SANS) with
We investigated the temperature-dependent structural evolution of thermoreversible triblock terpolypeptoid hydrogels, namely poly(N-allyl glycine)-b-poly(N-methyl glycine)-b-poly(N-decyl glycine) (AMD), using small-angle neutron scattering (SANS) with
Willie Beeson, Dinesh Bista, Huairuo Zhang, Sergiy Krylyuk, Albert Davydov, Gen Yin, Kai Liu
The vast high entropy alloy (HEA) composition space is promising for discovery of new material phases with unique properties. We explore the potential to achieve high magnetic anisotropy materials in single-phase HEA thin films. Thin films of FeCoNiMnCu
Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce AtomGPT, a model
Whirang Cho, Lucas Flagg, Christopher Stafford, Jeremiah Woodcock, Daniel Burnett, Anett Kondor, Douglas Fox, John Hoffmann
Polymer-based functional surface coatings are extensively used in advanced technologies, including optics, energy, and environmental applications. Surface thermodynamic properties profoundly impact the molecular interactions that control interfacial
Polymer blends can yield superior materials by merging the unique properties of their components. However, these mixtures often phase separate, leading to brittleness. While compatibilizers can toughen these blends, their vast design space makes
Zack Buck, Newell Moser, May Ling Martin, Nicholas Derimow, Damian Lauria, Enrico Lucon, Douglas Stalheim, Peter Bradley, Matthew Connolly
Hydrogen is known to cause premature failure in various steel infrastructures due to effects of embrittlement, which is particularly detrimental to ferritic steel structures such as pipelines and pressure vessels. Therefore, understanding the
Joana Sipe, William Berger, Nathan Bossa, Melissa Chernick, Keana C. K. Scott, Alan Kennedy, Treye Thomas, Christine Ogilvie, Mark Wiesner
Nanomaterials are used in polymer composites to enhance plastic products' properties. Silver nanoparticles (AgNPs) are added to composites for their antimicrobial and fungicidal properties. Polyethylene terephthalate glycol polymer (PETG) AgNP composite
Avery Baumann, Takeshi Yamada, Kanae Ito, Chad R. Snyder, John Hoffman, Craig Brown, Christopher Stafford, Christopher Soles
Aminopolymer sorbents are leading candidates for extracting CO2 directly from the atmosphere under ambient conditions. For effective carbon capture, this requires not only that the CO2 actively binds with amine groups of the polymer under low gas
This report describes the procedures used by the NIST Charpy Machine Verification Program to detect statistically significant outliers within the test results obtained from the certification of Charpy reference lots. The evaluation of outliers is based on
Hayden Evans, Marcus Carter, Wei Zhou, Taner N. Yildirim, Craig Brown, Hui Wu
Solid-state amine absorbent materials, including those containing guanidine derivatives, have received tremendous attention as the world combats the challenges of climate change. Although these materials are attractive for their selective CO2 capture
Carlos Hangarter, Eric Rus, Yihua Liu, Jaw Wook Shin, Vladimir Oleshko, Hyun Wook Ro, Russell Composto, Christopher Soles, Joseph A. Dura, Gery R. Stafford, Leonid Bendersky, Thomas P. Moffat
Pt100-xNix alloys are among the most active binary alloys for electrocatalysis of the oxygen reduction reaction (ORR) in PEM fuel cells. Electrodeposition and microstructure of thin films close to Pt75Ni25 and Pt25Ni75 stoichiometry are described and their
Meng Shen, Marcos Reyes-Martinez, Ami Ahure Powell, Mark Iadicola, Abhishek Sharma, Fabian Bylehn, Nidhi Pashine, Edwin P. Chan, Christopher Soles, Heinrich Jaeger, Juan de Pablo
Auxetic materials have a negative Poisson's ratio and are of significant interest in applications that include impact mitigation, membrane separations and biomedical engineering. While there are numerous examples of structured materials that exhibit
Jacob Amontree, Xingzhou Yan, Christopher DiMarco, Pierre Levesque, Tehseen Adel, Jordan Pack, Madisen Holbrook, Christian Cupo, Zhiying Wang, Dihao Sun, Adam Biacchi, Charlezetta Stokes, Kenji Watanabe, Takashi Taniguchi, Cory Dean, Angela R. Hight Walker, Katayun Barmak, Richard Martel, James Hone
The demonstration of large-scale graphene synthesis on Cu by chemical vapor deposition (CVD) has led to enormous interest worldwide over the past 14 years. The graphene CVD process involves flow of a carbon feedstock (typically methane) over a Cu surface
Sofia Sotiriadou, Eleftheria Ntonti, Marc Assael, Richard A. Perkins, Marcia L. Huber
This paper presents new wide-ranging correlations for the viscosity of ethene based on critically evaluated experimental data. The viscosity correlation is valid from the triple point to 580 K and up to 195 MPa pressure. The average absolute percentage
We introduce a computational framework (InterMat) to predict band offsets of semiconductor interfaces using density functional theory (DFT) and graph neural networks (GNN). As a first step, we benchmark OptB88vdW generalized gradient approximation (GGA)
A compact cold sintering stage was constructed to densify ceramic samples in capillary tubes for the purpose of conducting in situ experiments designed to elucidate fundamental cold sintering mechanisms. The stage was used to successfully densify samples
The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, H3S and LaH10) has fueled the interest in a more data-driven approach to discovering new high-pressure hydride superconductors. In this work, we
Kamal Choudhary, Daniel Wines, Kevin Garrity, aldo romero, Jaron Krogel, Kayahan Saritas, Panchapakesan Ganesh, Paul Kent, Pascal Friederich, Vishu Gupta, Ankit Agrawal, Pratyush Tiwary, ichiro takeuchi, Robert Wexler, Arun Kumar Mannodi-Kanakkithodi, Avanish Mishra, Kangming Li, Adam Biacchi, Francesca Tavazza, Ben Blaiszik, Jason Hattrick-Simpers, Maureen E. Williams
Reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have
Employing first-principles methods, we investigated the electrocatalytic reduction of CO2 and CO on two Fe-based MOFs: Fe2DOBDC and Fe2DSBDC. Our primary objective was to discern the impact of substituting S atoms into the framework while maintaining the
Aaron Burkey, Anthony Kotula, Chad R. Snyder, Sara Orski, Kate Beers
To improve the circularity and performance of polyolefin materials, recent innovations have enabled the synthesis of polyolefins with new structural features such as cleavable breakpoints, functional chain ends, and unique comonomers. As new polyolefin
Karthik Srinivasan, Alexander Grutter, Thomas Gage, P. Quarterman, Christy Kinane, Andrew Caruana, Guichuan Yu, Javier Garcia-Barriocanal, Sean Langridge, Bethanie Stadler
Reports on spin Hall magnetoresistance, magnonic spin currents from thermal gradients, and spin transfertorque magnetic random-access memory using compensated ferrimagnets largely discuss bulk magnetization but lack consideration of depth profiles or