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Chemistry

Chemical thermodynamics & chemical properties

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Displaying 151 - 175 of 284

Method Validation and Standards in Hydrogen/Deuterium Exchange Mass Spectrometry

March 1, 2016
Author(s)
Jeffrey W. Hudgens, Richard Y. Huang, Emma D'Ambro
The chapter examines method validation and measurement standards for measuring protein dynamics by hydrogen/deuterium exchange mass spectrometry. Topics examined include the rationale for a reference measurement system for HDX-MS, attaining high accuracy

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

Relation Between Pore Size and the Compressibility of a Confi ned Fluid

November 18, 2015
Author(s)
Daniel W. Siderius, Vincent K. Shen, William P. Krekelberg, Gennady Y. Gor, Christopher J. Rasmussen, Noam Bernstein
When a fluid is conned to a nanopore, its thermodynamic properties differ from the properties of a bulk fluid. Measuring certain properties of con fined fluid can provide information about the pore sizes. Here we report a simple relation between the pore

Thermodynamic Properties of R-227ea, R-365mfc, R-115, and R-13I1

November 13, 2015
Author(s)
Eric W. Lemmon, Roland Span
Equations of state are presented for the refrigerants 1,1,1,2,3,3,3-heptafluoropropane (R-227ea) and 1,1,1,3,3-pentafluorobutane (R-365mfc). Typical uncertainties of properties calculated with the new equations are 0.2 % in density, 1 % to 2 % in heat

A Chemical Kinetic Mechanism for 2-Bromo-3,3,3-trifluoropropene (2-BTP) Flame Inhibition

July 22, 2015
Author(s)
Donald R. Burgess Jr., Valeri I. Babushok, Gregory T. Linteris, Jeffrey A. Manion
The present paper is concerned with the development of a detailed chemical kinetic mechanism to describe the flame inhibition chemistry of the fire suppressant 2-bromo-3,3,3-trifluoropropene (2-BTP). Currently 2-BTP is considered as a fire suppressant to

The impact of current CH4 and N2O atmospheric loss process uncertainties on calculated ozone abundances and trends

May 29, 2015
Author(s)
Vladimir L. Orkin, Eric L. Fleming, Christian George, Dwayne E. Heard, Charles H. Jackman, Michael J. Kurylo , Abdelwahid Mellouki , J B. Burkholder
The atmospheric loss processes of N2O and CH4, their estimated uncertainties, lifetimes, and impacts on ozone abundance and long-term trends are examined using atmospheric model calculations and updated kinetic and photochemical parameters and uncertainty

Data Formats for Elementary Gas Phase Kinetics: Part 3. Reaction Classification

April 20, 2015
Author(s)
Donald R. Burgess Jr., Jeffrey A. Manion, Carrigan J. Hayes
A method denoted InChI ER has been developed to describe and identify elementary reactions in a standard computer-readable notation by extending the IUPAC International Chemical Identifier (InChI) formalism. Five additional hierarchical InChI ER layers

Model colloid system for interfacial sorption kinetics

March 24, 2015
Author(s)
Paul NMN Salipante, Steven D Hudson
Adsorption kinetics of nanometer scale molecules, such as proteins at interfaces, is usually determined through measurements of surface coverage. Their small size limits the ability to directly observe individual molecule behavior. Hence, the effect of

New Modified UNIFAC Parameters using Critically Evaluated Phase Equilibrium Data

December 30, 2014
Author(s)
Jeongwon Kang, Vladimir Diky, Michael D. Frenkel
New modified UNIFAC property prediction model parameters are reported for 89 main groups and 984 group-group interactions using critically evaluated phase equilibrium data including vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid

Hydrocarbon Flame Inhibition by C3H2F3Br (2-BTP)

November 14, 2014
Author(s)
Valeri I. Babushok, Gregory T. Linteris, Donald R. Burgess Jr., Patrick T. Baker
The kinetic mechanism of hydrocarbon flame inhibition by the potential halon replacement 2-BTP has been assembled, and is used to study its effects on premixed methane-air flames. Simulations with varying CH4-air stoichiometry and agent loading have been

NIST 10 V Programmable Josephson Voltage Standard System Using a Low Capacity Cryocooler

November 6, 2014
Author(s)
Logan A. Howe, Anna Fox, Alain Rufenacht, Charles J. Burroughs, Paul Dresselhaus, Samuel Benz, Robert E. Schwall
Rising costs of and difficulty in obtaining liquid helium in many areas of the world provides strong motivation for cryogen-free operation of superconducting devices such as NIST Programmable Josephson Voltage Standard (PJVS) systems. However, operation on

Modeling of 2-bromotrifluoropropene flame inhibition

August 14, 2014
Author(s)
Donald R. Burgess Jr., Jeffrey A. Manion, Valeri I. Babushok, Gregory T. Linteris
We developed a new chemical mechanism for modeling flame inhibition by 2-bromotrifluoropene (2-BTP). The modeling results qualitatively predicted agent behavior in cup-burner and FAA Aerosol Can tests over a wide range of conditions. The ban on igh ozone
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