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Chemistry

Theoretical chemistry & modeling

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Displaying 226 - 250 of 326

A Compilation of Enthalpies of Formation for Hydrogen-Oxygen (HxOy) Species

March 11, 2016
Author(s)
Donald R. Burgess Jr.
In this work, we have compiled enthalpies of formation for nine hydrogen-oxygen species (HxOy) and selected values for use. The compilation consists of values derived from experimental measurements, quantum chemical calculations, and evaluations. This work

Adsorption, X-ray Diffraction, Photoelectron, and Atomic Emission Spectroscopy Benchmark Studies for the Eighth Industrial Fluid Properties Simulation Challenge

January 31, 2016
Author(s)
Daniel Siderius, Vincent K. Shen, Raymond D. Mountain, Richard B. Ross, David B. Aeschliman, Riaz Ahmad, John K. Brennan, Myles L. Brostrom, Kevin A. Frankel, Jonathan D. Moore, Joshua D. Moore, Derrick M. Poirier, Matthias Thommes, Nathan E. Schultz, Kenneth D. Smith
The primary goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. The challenge focused, in particular, on

The Eighth Industrial Fluid Properties Simulation Challenge

January 31, 2016
Author(s)
Daniel Siderius, Vincent K. Shen, Raymond D. Mountain, Nathan E. Schultz, Riaz Ahmad, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Richard B. Ross, Matthias Thommes, Kenneth D. Smith
The goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. In particular, the eighth challenge focused on

MEASURING PRESSURE AND VACUUM WITH LIGHT: A NEW PHOTONIC, QUANTUM-BASED, PRESSURE STANDARD

September 3, 2015
Author(s)
Jay H. Hendricks, Jacob E. Ricker, Jack A. Stone Jr., Patrick F. Egan, Gregory E. Scace, Gregory F. Strouse, Douglas A. Olson, Donavon Gerty
The future of pressure and vacuum measurement will rely on lasers and Fabry-Perot optical cavities, and will be based on fundamental physics of light interacting with a gas. Light interacts at the quantum level with matter such that light travels at a

In Search of Better Pressure Standards

August 1, 2014
Author(s)
Jay H. Hendricks, Jacob E. Ricker, Patrick F. Egan, Gregory F. Strouse
Based on highly accurate optical interferometry and fundamental quantum calculations, researchers at the National Institute of Standards and Technology (NIST) in the US are developing an improved definition of the SI unit for pressure that will consign the

Measuring order in regioregular poly(3-hexylthiophene) with solid-state 13C CPMAS NMR

January 10, 2014
Author(s)
Ryan C. Nieuwendaal, Chad R. Snyder, Dean M. DeLongchamp
We report on details of molecular packing in high molar mass poly(3-hexylthiophene) (P3HT) by solid-state 13C {1H} cross-polarization magic angle spinning (CPMAS) NMR measurements. The degree of polymer order was estimated for two films of varied drying
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