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Chemistry

Theoretical chemistry & modeling

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Displaying 126 - 150 of 180

Molecular Dynamics Simulation of Trimer Self-Assembly Under Shear

March 6, 2017
Author(s)
Raymond D. Mountain, Harold Hatch, Vincent K. Shen
The self-assembly of patchy trimer particles with one attractive bead and two repulsive beads is investigated with nonequilibrium molecular dynamics simulations in the presence of a velocity gradient, as would be produced by the application of a shear

Energy accommodation coefficient extracted from acoustic resonator experiments

November 2, 2016
Author(s)
Felix Sharipov, Michael R. Moldover
We review values of the temperature jump coefficient zeta_T determined from measurements of the acoustic resonance frequencies f_acoust of helium-filled and argon-filled, metal-walled, quasi- spherical cavities near ambient temperature. We combine these

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

Connection between thermodynamics and dynamics of simple fluids in highly attractive pores

October 25, 2013
Author(s)
William P. Krekelberg, Vincent K. Shen, Daniel W. Siderius, Thomas M. Truskett, Jeffrey R. Errington
We investigate the structural and diffusive dynamics properties of a model fluid in highly-absorptive cylindrical pores. At subcritical temperatures, self diffusion displays three distinct regimes as a function of average pore density ρ: 1) a decrease in

Spectra and Relaxation Dynamics of the Pseudohalide (PS) Vibrational Bands for Ru(bpy)2(PS)2 Complexes, PS = CN, NCS and N3

December 5, 2012
Author(s)
Edwin J. Heilweil, Ryan Compton, Helen K. Gerardi, Daniel Weidinger, Douglas J. Brown, Walter J. Dressick, Jeffrey C. Owrutsky
The RuII cyclometalated dye complex, cis-Ru(bpy)2(N3)2 (where bpy = 2,2’-bipyridine), along with two more familiar analogs with pseudohalide (PS) ligands, cis-Ru(bpy)2(NCS)2 and cis-Ru(bpy)2(CN)2, were investigated in solution with static and transient

Impact of surface roughness on diffusion of confined fluids

October 17, 2011
Author(s)
William P. Krekelberg, Vincent K. Shen, Jeffrey R. Errington, Thomas M. Truskett
Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore systems with featureless confining boundaries that treat particle-boundary

The sixth industrial fluid properties simulation challenge

July 28, 2011
Author(s)
F Case, Anne M. Chaka, Jonathan D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Eric A. Stahlberg
The sixth industrial fluid properties simulation challenge was held in 2010. The contestants were challenged to predict mutual solubility in liquid-liquid equilibria (LLE) for the PROGLYDE DMM + water system at various temperatures and atmospheric pressure
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