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Displaying 301 - 325 of 437

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 5. Experiment Planning and Product Design

December 17, 2010
Author(s)
Vladimir Diky, Robert D. Chirico, Andrei F. Kazakov, Chris Muzny, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeon-Hong Kang, Kenneth Kroenlein, Michael D. Frenkel
ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper we describe the first steps in implementation of an algorithmic approach to assist

Thermochemistry of Ammonium Nitrate, NH4NO3, in the Gas Phase

October 7, 2010
Author(s)
Karl K. Irikura
Hildenbrand and coworkers have shown recently that the vapor above solid ammonium nitrate includes molecules of NH4NO3, not only NH3 and HNO3 as previously believed. Their measurements led to thermochemical values that imply an enthalpy change of D298 = 98

Hybridization Thermodynamics of Bound DNA

August 8, 2010
Author(s)
Brian E. Lang
Isothermal Titration Calorimetry was used to study the thermodynamics of hybridization on DNA-functionalized colloidal gold nanoparticles. When compared to the thermodynamics of hybridization of DNA that is free in solution, the differences in the values

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
Displaying 301 - 325 of 437
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