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Displaying 326 - 350 of 452

The Decomposition and Isomerization of 5-Methylhex-1-yl Radical

July 9, 2010
Author(s)
Iftikhar A. Awan, William S. McGivern, Wing Tsang, Jeffrey A. Manion
The decomposition and isomerization reactions of the 5-methylhex-1-yl radical (1-5MeH) have been studied at temperatures of 889 K to 1064 K and pressures of 1.6 bar to 2.2 bar using the single pulse shock tube technique. The radical of interest was

Quality Assessment Algorithm for Vapor-Liquid Equilibrium Data

July 6, 2010
Author(s)
Jeongwon Kang, Vladimir Diky, Robert D. Chirico, Joe W. Magee, Chris D. Muzny, Ilmutdin M. Abdulagatov, Andrei F. Kazakov, Michael D. Frenkel
A quality assessment algorithm for vapor-liquid equilibrium (VLE) data has been developed. The proposed algorithm combines four widely used tests of VLE consistency based on the requirements of the Gibbs-Duhem equation with a check of consistency between

IUPAC-NIST Solubility Data Series

June 7, 2010
Author(s)
Allan H. Harvey, Mark Salomon
This is an editorial highlighting the IUPAC-NIST Solubility Data Series, which is published in JPCRD and produced by the IUPAC Subcommittee on Solubility and Equilibrium Data

ThermoData Engine (TDE) Version 5.0 (Pure compounds, Equations of State, Binary mixtures, and Chemical Reactions)

June 7, 2010
Author(s)
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeongwon Kang
ThermoData Engine (TDE) is the first and only full-scale software implementation of the dynamic data evaluation concept. The software provides critically evaluated thermochemical and thermophysical property values for pure compounds, binary mixtures, and

Estimation of the Enhancement Factor for Mercury in Air

March 31, 2010
Author(s)
Allan H. Harvey
A combination of classical thermodynamics and molecular theory was used to calculate the enhancement factor (ratio of partial pressure to saturated vapor pressure) for liquid mercury in equilibrium with air at standard atmospheric pressure in the

Molecular Simulation Study of Anisotropic Wetting

March 10, 2010
Author(s)
Eric M. Grzelak, Vincent K. Shen, Jeffrey R. Errington
We study anisotropic wetting in systems governed by Lennard-Jones interactions. Molecular simulation is used to obtain the macroscopic contact angle a fluid adopts on face-centered-, body-centered-, and simple-cubic lattices with the (100), (110), or (111)

ThermoML an XML-based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 4. Biomaterials

December 12, 2009
Author(s)
Robert D. Chirico, Michael D. Frenkel, Vladimir Diky, Robert N. Goldberg, Heiko Heerklotz, John E. Ladbury, David P. Remeta, John H. Dymond, Anthony R. Goodwin, Kenneth N. Marsh, William A. Wakeham
ThermoML is an XML-based approach for storage and exchange of experimental and critically evaluated thermophysical and thermochemical property data. Extensions to the ThermoML schema for the representation of properties of biomaterials are described. The

Optimizing Acoustic Measurements of the Boltzmann Constant

November 22, 2009
Author(s)
Michael R. Moldover
We review the progress in acoustic metrology of gases that has occurred since the 1988 measurement of the universal gas constant R using a spherical acoustic resonator. The advances in understanding resonators and in calculating the thermophysical

Thermodynamic properties of three-ring aza-aromatics: 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods

November 18, 2009
Author(s)
Robert D. Chirico, Andrei F. Kazakov, William V. Steele
Measurements leading to the calculation of thermodynamic properties for phenazine (Chemical Abstracts registry number [92-82-0]) in the ideal-gas state are reported. Experimental methods included adiabatic heat-capacity calorimetry, inclined-piston

Thermodynamic properties of three-ring aza-aromatics.2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods

November 18, 2009
Author(s)
Robert D. Chirico, Andrei F. Kazakov, William V. Steele
Measurements leading to the calculation of standard entropies for 1,10-phenanthroline (Chemical Abstracts registry number [66-71-7]) in the crystal, liquid, and ideal-gas state are reported. Experimental methods were adiabatic heat-capacity calorimetry and

ThermoData Engine (TDE) Version 2E-2009

September 15, 2009
Author(s)
Preston Craig, Robert D. Chirico, Vladimir Diky, Ilmutdin Abdulagatov, Thomas J. Bruno, Michael D. Frenkel
ThermoData Engine (TDE) Version 2E-2009 is a software expert system for critical evaluation of thermophysical properties of selected explosive materials through implementation of dynamic data evaluation. There are 62 compounds in version 2E-2009. The

First-Principles Calculation of the Third Virial Coefficient of Helium

September 1, 2009
Author(s)
Allan H. Harvey, Giovanni Garberoglio
Knowledge of the pair and three-body potential-energy surfaces of helium is now sufficient to allow calculation of the third density virial coefficient, C(T), with significantly smaller uncertainty than that of existing experimental data. In this work, we

Composition and concentration anomalies for structure and dynamics of Gaussian-core mixtures

August 25, 2009
Author(s)
Vincent K. Shen, Mark J. Pond, William P. Krekelberg, Jeffrey R. Errington, Thomas M. Truskett
We report molecular dynamics simulation results for two-component fluid mixtures of Gaussian-core particles, focusing on how tracer diffusivities and static pair correlations depend on temperature, particle concentration, and composition. At low particle

Investigation of Flow Nonuniformities in a Large 50 K Pulse Tube Cryocooler

June 28, 2009
Author(s)
Michael A. Lewis, Ryan P. Taylor, Ray Radebaugh, Isaac Garaway, Peter E. Bradley
A single stage pulse tube cryocooler was optimized to provide 50 W of net refrigeration power at 50 K when driven by a pressure oscillator that can produce up to 2.8 kW of acoustic power at 60 Hz. The cryocooler was designed with the ability to provide

DESIGN, FABRICATION, AND ASSEMBLY OF A HOLLOW-CORE FIBER-BASED MICRO CRYOGENIC COOLER

June 21, 2009
Author(s)
James C. Booth, Mu Hong Lin, Peter E. Bradley, H.-j Wu, Ray Radebaugh, Y.C. Lee
One of the smallest Joule Thomson (J-T) micro cryogenic coolers (MCC) utilizing a hollow-core fiberbased heat exchanger (HX) is designed, fabricated, assembled and tested. Techniques that control mask material etching are developed to fabricate a multi

Model for Thermodynamic Properties of a Biodiesel Fuel

June 12, 2009
Author(s)
Marcia L. Huber, Eric W. Lemmon, Andrei F. Kazakov, Lisa S. Ott, Thomas J. Bruno
We present an equation-of-state approach to modeling the thermodynamic properties of a biodiesel fuel. Preliminary Helmholtz-type equations of state were developed with limited experimental data for five fatty acid methyl esters (FAMEs) that are primary

Thermodynamics of the Hydrolysis Reactions of +--D-galactose 1-phosphate, sn-glycerol 3-phosphate, 4 nitrophenyl phosphate, phosphocreatine, and 3-phospho-D-glycerate

May 1, 2009
Author(s)
Robert N. Goldberg, Brian E. Lang, Catherine T. Lo, David J. Ross, Yadu D. Tewari
Microcalorimetry, high-performance liquid chromatography, and an enzymatic assay have been used to conduct a thermodynamic investigation of five phosphate hydrolysis reactions: α-D-galactose 1 phosphate(aq) + H2O(l) = D-galactose(aq) + orthophosphate(aq)

Study of Azeotropic Mixtures with the Advanced Distillation Curve Approach

April 11, 2009
Author(s)
Amelia Hadler, Lisa S. Ott, Thomas J. Bruno
Classical methods for the study of complex fluid phase behavior include static and dynamic equilibrium cells that usually require vapor and liquid recirculation. These are sophisticated, costly apparatus that require highly trained operators, usually

Book Review of Introduction to Modern Thermodynamics

April 6, 2009
Author(s)
Robert N. Goldberg
The book Introduction to Modern Thermodynamics by Dilip Kondepudi (John Wiley & Sons, Hoboken, NJ, 2008, ISBN 978-0-9470-01598-8) is reviewed for Angewandte Chemie.

Uncertainties in Scaling Factors for ab Initio Vibrational Zero-Point Energies

March 21, 2009
Author(s)
Karl K. Irikura, Russell D. Johnson III, Raghu N. Kacker, Ruediger Kessel
Vibrational zero-point energies (ZPEs) determined from ab initio calculations are often scaled by empirical factors. An empirical scaling factor partially compensates for the effects arising from vibrational anharmonicity and incomplete treatment of
Displaying 326 - 350 of 452
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