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Displaying 151 - 175 of 1843

Towards improved FAIRness of the ThermoML Archive

February 28, 2022
Author(s)
Demian Riccardi, Zachary Trautt, Ala Bazyleva, Eugene Paulechka, Vladimir Diky, Joe W. Magee, Andrei F. Kazakov, Scott Townsend, Chris Muzny
The ThermoML archive is a subset of Thermodynamics Research Center (TRC) data holdings corresponding to cooperation between NIST TRC and five journals: Journal of Chemical Engineering and Data (ISSN: 0021-9568), The Journal of Chemical Thermodynamics (ISSN

Fiber-welded polyionic biocomposites using 1-alkyl-3-vinylimidazolium alkylphosphonate ionic liquids

February 20, 2022
Author(s)
David Durkin, Christian Hoffman, Anders Gulbrandson, Ethan Fessler, Robert Chung, Tyler Cosby, Paul C. Trulove, Ashlee Aiello, Jeremiah Woodcock
In this study, imidazolium-based polymerizable ionic liquids (Poly-ILs) are used to prepare novel polyionic biocomposites through Natural Fiber Welding. Two new Poly-ILs containing the 1-alkyl-3-vinylimidazolium cation and an alkylphosphonate anion were

Elucidating Cathode Degradation Mechanisms in NMC811/Graphite Cells Under Fast Charge Rates Using Operando Synchrotron Characterization

February 17, 2022
Author(s)
Cherno Jaye, Daniel A. Fischer, Calvin Quilty, Patrick West, Garrett Wheeler, Lisa Housel, Christoph Kern, Killian Tallman, Lu Ma, Steven Ehrlich, Kenneth Takeuchi, David Bock, Amy Marschilok, Esther Takeuchi
Li-ion batteries capable of extreme fast charging (XFC) are in demand to facilitate widespread EV adoption. While the impact of fast charge on the negative electrode has been studied, degradation of state-of-the-art LiNi0.8Mn0.1Co0.1O2 (NMC811) under XFC

Temporal tends of persistent organic pollutants in Sarasota Bay common bottlenose dolphins (Tursiops truncatus)

February 17, 2022
Author(s)
John Kucklick, Ashley Boggs-Russell, Kevin Huncik, Amanda Moors, Elizabeth Davis, Gina Ylitalo, Mary McConnell, Christina Makris, Randall Wells
Legacy persistent organic pollutants (POPs) were measured in blubber samples collected from 196 common bottlenose dolphins (Tursiops truncatus) during 2000 to 2016 in the Sarasota Bay, Florida, ecosystem. Legacy POPs included polychlorinated biphenyl

Probing the non-classical dihydrogen ligand in OsClH3(PPh3)3 using X-ray and neutron diffraction, inelastic neutron scattering, and theoretical calculations

February 15, 2022
Author(s)
Carly Carter, Ryan Klein, Wei Zhou, Terrence J. Udovic, Craig Brown, Ting-Bin Wen, Thomas Cundari, Muhammed Yousufuddin
: Dihydrogen ligation to metal centers results in a wide range of metal-hydrogen interactions. Compounds containing non-classical dihydrogen ligands in which the H–H contacts are significantly longer than the 0.74 Å distance found in solid H2 are

A method to quantify composition, purity, and cross-link density of the polyamide active layer in reverse osmosis composite membranes using 13C cross-polarization magic angle spinning nuclear magnetic resonance spectroscopy

February 12, 2022
Author(s)
Ryan Nieuwendaal, Christopher Stafford, Jeff Wilbur
A method for harvesting and purifying the thin polyamide (PA) active layer from thin-film composite (TFC) reverse osmosis (RO) membranes was developed, enabling quantitative nuclear magnetic resonance (NMR) measurements of the composition and cross-linking

Micro to nano: multiscale IR analyses reveal zinc soap heterogeneity in a 19th-century painting by Corot

February 9, 2022
Author(s)
Xiao Ma, Georges Pavlidis, Eoghan Dillon, Victoria Beltran, Jeffrey Schwartz, Mathieu Thoury, Ferenc Borondics, Christophe Sandt, Kevin Kjoller, Barbara Berrie, Andrea Centrone
The formation and aggregation of metal carboxylates (metal-soaps) can degrade the appearance and integrity of oil paints and frequently poses a challenge to the conservation of painted works of art. Efforts to understand the root cause of metal-soap

Graph Convolutional Neural Network Applied to the Prediction of Normal Boiling Point

February 4, 2022
Author(s)
Chen Qu, Anthony J. Kearsley, Barry I. Schneider, Walid Keyrouz, Thomas C. Allison
In this article, we describe training and validation of a machine learning model for the prediction of organic compound normal boiling points. Data are drawn from the experimental literature as captured in the NIST Thermodynamics Research Center (TRC)

Neutron vibrational spectroscopic evidence for short H???H contacts in the RNiInH1.4; 1.6 (R = Ce, La) metal hydride

February 1, 2022
Author(s)
Ryan Klein, Rafael Balderas-Xicohtencatl, Jan Petter Maehlen, Terrence J. Udovic, Craig Brown, Robert Delaplane, Yongqiang Cheng, Roman Denys, Anibal Ramirez Cuesta, Volodymyr Yartys
Intermetallic metal hydrides are critical materials for hydrogen storage applications, however, metal hydrides with greater storage capacities are still needed. Within metal hydrides, the volumetric storage capacities are limited by the number of hydrogen

Brominated nanoscale diamond enables room temperature and catalysis free functionalization chemistry

January 27, 2022
Author(s)
Cynthia Melendrez, Jorge Lopez-Rosas, Tsz Cheung, Camron Stokes, Sang-Jun Lee, Jan Vavra, Helena Raabova, Vaclav Vanek, Sami Sainio, Dennis Nordlund, W.Bertrand (Randy) Doriese, Galen O'Neil, Daniel Swetz, Joel Ullom, Kent Irwin, Peter Cigler, Polo Tran, Halim Muhammad, Virginia Altoe, Charles Titus, Jocelyn Valenzuela, Grace Jeanpierre, Abraham Wolcott
Bromination of diamond surfaces has not been explored and can potentially open new avenues for increased chemical reactivity. Aerobically oxidized high-pressure high-temperature nanoscale diamond (ND) is a widely used host for the nitrogen vacancy centers

Understanding the dynamics of physiological changes, protein expression, and PFAS in wildlife

January 15, 2022
Author(s)
Jacqueline Bangma, T.C. Guillette, Paige Bommarito, Carla Ng, Jessica Reiner, Andrew Lindstrom, Mark Strynar
Per- and polyfluoroalkyl substances (PFAS) accumulation and elimination in both wildlife and humans is largely attributed to PFAS interactions with proteins, including but not limited to organic anion transporters (OATs), fatty acid binding proteins (FABPs

CODATA Recommended Values of the Fundamental Physical Constants: 2018

January 10, 2022
Author(s)
Eite Tiesinga, Peter J. Mohr, David B. Newell, Barry N. Taylor
We report the 2018 self-consistent values of constants and conversion factors of physics and chemistry recommended by the Committee on Data of the International Science Council (CODATA). The recommended values can also be found at physics.nist.gov

Interfacial water asymmetry at ideal electrochemical interfaces

January 6, 2022
Author(s)
Abhishek Shandilya, Kathleen Schwarz, Ravishankar Sundararaman
Controlling electrochemical reactivity requires a detailed understanding of the charging behavior and thermodynamics of the electrochemical interface. Experiments can independently probe the overall charge response of the electrochemical double layer by

HDX-MS and MD simulations provide evidence for stabilization of the IgG1- FcgRIa (CD64a) immune complex through intermolecular glycoprotein bonds

December 8, 2021
Author(s)
Kyle Anderson, Kerry Scott, Christina Bergonzo, Ioannis Karageorgos, Elyssia Gallagher, Venkata Tayi, Michael Butler, Jeffrey W. Hudgens
Previous reports present different models for the stabilization of the Fc—FcγRI immune complex. Although accord exists on the importance of L235 in IgG1 and some hydrophobic contacts for complex stabilization, discord exists regarding the existence of

Computational scanning tunneling microscope image database

December 5, 2021
Author(s)
Kamal Choudhary, Kevin Garrity, Charles Camp, Sergei Kalinin, Rama Vasudevan, Maxim Ziatdinov, Francesca Tavazza
We introduce the systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains data for 716 exfoliable
Displaying 151 - 175 of 1843