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Chemistry

Chemical thermodynamics & chemical properties

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Displaying 126 - 150 of 288

The Ninth Industrial Fluid Properties Simulation Challenge

May 1, 2018
Author(s)
Jonathan D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Daniel Siderius, Kenneth D. Smith
The Ninth Industrial Fluid Properties Simulation Challenge aimed to test the ability of molecular modeling approaches to predict water/oil interfacial tension (IFT) at conditions of high temperature and pressure. In particular, the challenge featured water

Candidates to Replace R-12 as a Radiating Gas in Cherenkov Detectors

April 14, 2018
Author(s)
Allan H. Harvey, Yauheni Paulechka, Patrick F. Egan
Dichlorodifluoromethane (R-12) has been used as a radiating gas in pressure threshold Cherenkov detectors for high-energy particle physics. However, that ozone-depleting compound is becoming unavailable due to the Montreal Protocol. To find a replacement

Influence of Ion Solvation on the Properties of Electrolyte Solutions

April 3, 2018
Author(s)
Marat Andreev, Juan J. DePablo, Alexandros Chremos, Jack F. Douglas
It is widely appreciated that the addition of salts to water leads to significant changes in the thermodynamic and dynamic properties of these aqueous solutions, which have great significance in biology and manufacturing applications. However, no

Molecular Simulation of Capillary Phase Transitions in Flexible Porous Materials

March 27, 2018
Author(s)
Vincent K. Shen, Daniel W. Siderius, Nathan Mahynski
We used at-histogram sampling Monte Carlo to study capillary phase transitions in deformable adsorbent materials. Specifically, we considered a pure adsorbate fluid below its bulk critical temperature within a slit pore of variable pore width. The

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
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