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Chemistry

Chemical thermodynamics & chemical properties

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Displaying 126 - 150 of 284

Quasi-Two-dimensional Phase Transition of Methane Adsorbed in Cylindrical Silica Mesopores

November 29, 2017
Author(s)
Daniel W. Siderius, William P. Krekelberg, Wei-Shan NMN Chiang, Vincent K. Shen, Yun Liu
Using Monte Carlo and molecular dynamics simulations, we examine the adsorption of methane in cylindrical silica mesopores in an effort to understand a possible phase transition of adsorbed methane in MCM-41 and SBA-15 silica that was previously identified

Simulation-aided Correlations for the Dielectric Constant of H2S, SO2, and SF6

August 16, 2017
Author(s)
Allan H. Harvey, Raymond D. Mountain
A new method is developed for correlating the static dielectric constant of polar fluids over wide ranges of conditions where few experimental data exist. Molecular dynamics simulations are used to establish the temperature and density dependence of the

Temperature extrapolation of multicomponent grand canonical free energy landscapes

August 7, 2017
Author(s)
Nathan Mahynski, Jeffrey R. Errington, Vincent K. Shen
We derive a method for extrapolating the grand canonical free energy landscape of a multicomponent fluid system from one temperature to another. Previously, we introduced this statistical mechanical framework for the case where kinetic energy contributions

Phase stability and lithium loading capacity in a liquid scintillation cocktail

August 2, 2017
Author(s)
Denis E. Bergeron, Mark A. Tyra, Hans P. Mumm
Liquid scintillation cocktails loaded with neutron capture agents such as 6Li are used in both neutron and neutrino detectors. For detectors designed to operate over extended timespans, long-term stability can be a concern. We demonstrate the

Rapid Wafer-Scale Growth of Polycrystalline 2H-MoS2 by Pulsed Metalorganic Chemical Vapor Deposition

July 12, 2017
Author(s)
Berc Kalanyan, William A. Kimes, Ryan Beams, Stephan J. Stranick, Elias J. Garratt, Irina Kalish, Albert Davydov, Ravindra Kanjolia, James E. Maslar
High volume manufacturing of devices based on transition metal dichalcogenide (TMD) ultra-thin films will require deposition techniques that are capable of reproducible wafer-scale growth with monolayer control. To date, TMD growth efforts have largely

Classification of petroleum Standard Reference Materials and other fuels by chemometric analysis of gas chromatography-mass spectrometry data

February 23, 2017
Author(s)
Werickson Fortunato de Carvalho Rocha, Michele M. Schantz, David Sheen, Katrice Lippa, Pamela M. Chu
As feedstocks transition from conventional oil to increasing amounts of unconventional petroleum sources and biomass, it will be necessary to determine whether a particular fuel or fuel blend is suitable for use in engines. Certifying a fuel as safe for

In situ X-ray scattering studies of the influence of an additive on the formation of a low-bandgap bulk- heterojunction

February 21, 2017
Author(s)
Felicia A. Bokel, Lee J. Richter, Sebastian Engmann, Andrew Herzing, Brian A. Collins, Hyun W. Ro, Dean DeLongchamp
The evolution of the morphology of a high-efficiency, blade-coated, organic-photovoltaic (OPV) active layer containing the low band-gap polymer poly[(4,8-bis[5-(2-ethylhexyl)thiophene-2-yl]benzo[1,2-b:4,5-b']dithiophene)-2,6-diyl-alt-(4-(2-ethylhexanoyl)

Thermal Decomposition Kinetics of Polyol Ester Lubricants

November 18, 2016
Author(s)
Kimberly N. Urness, Raina V. Gough, Jason A. Widegren, Thomas J. Bruno
Synthetic lubricants are widely used for applications that require high-thermal and oxidative stability. In order to facilitate new designs and applications for these fluids we are measuring a suite of thermophysical and transport properties for lubricant

Reference Correlations of the Thermal Conductivity of Ethylene and Propylene

August 9, 2016
Author(s)
A. Koutian, Marc J. Assael, Marcia L. Huber, Richard A. Perkins
New, wide-range reference equations for the thermal conductivity of ethylene and propylene as a function of temperature and density are presented. The equations are based in part upon a body of experimental data that has been critically assessed for

Current status and future directions for in situ transmission electron microscopy

August 6, 2016
Author(s)
M. L. Taheri, Eric Stach, Ilke Arslan, Peter A. Crozier, Kabius Bernd, Thomas LaGrange, Andrew Minor, Seiji Takeda, Mihaela M. Tanase, Jakob B. Wagner, Renu Sharma
This review article discusses the current and future possibilities for the application of in situ transmission electron microscopy to reveal synthesis pathways and functional mechanisms in complex and nanoscale materials. The findings of a group of

Morphology-insensitive Performance Facilitates Transition from Spin-Coating to Roll-to-Roll Coating For High-Performance, Solution-Processed Solar Cells

August 2, 2016
Author(s)
Lee J. Richter, Jonathan Downing, Sebastian Engmann, Hyun W. Ro, Andrew A. Herzing, Dean M. DeLongchamp, Subhrangsu Mukherjee, Harald Ade, Maged Addelsamie, Aram Amassian, Yuhang Liu, He Yan
Solution processing via roll-to-roll (R2R) coating promises a low cost, low thermal-budget, sustainable revolution for the production of solar cells. Yet virtually all high performance solution processed research cells have been demonstrated by spin

Reversible adsorption kinetics of near surface dimer colloids

August 2, 2016
Author(s)
Paul NMN Salipante, Steven D Hudson
We investigate the effect of shape on reversible adsorption kinetics using colloidal polystyrene dimers near a solid glass surface as a model system. The interaction between colloid and wall is tuned using electrostatic, depletion, and gravity forces to

Chemical kinetic model uncertainty minimization through laminar flame speed measurements

July 25, 2016
Author(s)
Okjoo Park, Peter S. Veloo, David Sheen, Yujie Tao, Fokion N. Egolfopoulos, Hai Wang
Laminar flame speed measurements were carried for mixture of air with eight C3-4 hydrocarbons (propene, propane, 1,3-butadiene, 1-butene, 2-butene, iso-butene, n-butane, and iso-butane) at the room temperature and ambient pressure. Along with C1-2
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