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Chemistry

Thermochemical properties

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Displaying 201 - 225 of 403

NIST/TRC SOURCE Data Archival System: the Next-Generation Data Model for Storage of Thermophysical Properties

January 2, 2012
Author(s)
Andrei F. Kazakov, Chris D. Muzny, Kenneth G. Kroenlein, Vladimir Diky, Robert D. Chirico, Joe W. Magee, Ilmutdin M. Abdulagatov, Michael D. Frenkel
A new data model for storage of experimental thermophysical and thermochemical property data was developed and implemented for NIST/TRC SOURCE data archival system. Substantial improvements in data quality as well as system usability and extendability are

Thermodynamic Properties of Dimethyl Carbonate

December 27, 2011
Author(s)
Yong Zhou, Jiangtao Wu, Eric Lemmon
A thermodynamic property formulation for dimethyl carbonate has been developed with the use of available experimental thermodynamic property data. The equation of state was developed with multi-property fitting methods involving single-phase pressure

ThermoData Engine (TDE) Version 6.0 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions)

September 27, 2011
Author(s)
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Chris Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Kenneth Kroenlein, Jeon-Hong Kang
ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept. In the present release, properties for ternary mixtures are calculated through combination of critically evaluated results for the constituent

ThermoPlan: Experimental Planning and Coverage Evaluation Aid for Thermophysical Property Measurement NIST Standard Reference Database #167

September 26, 2011
Author(s)
Kenneth G. Kroenlein, Vladimir Diky, Chris D. Muzny, Robert D. Chirico, Joe W. Magee, Michael D. Frenkel
This web application provides free and open access for the broader research community to the experimental planning utilities that are incorporated into ThermoData Engine (TDE) [J. Chem. Inf. Model. 2011, 51, 181–194]. TDE provides recommendations for the

High-Resolution Infrared Spectra of Spiropentane, C5H8

September 15, 2011
Author(s)
Alfons Weber, J E. Price, K A. Coulterpark, Tony Masiello, Joseph W. Nibler, A Maki, Thomas A. Blake
Infrared spectra of spiropentane (C5H8) have been recorded at a resolution (0.002 cm-1) sufficient to resolve for the first time individual rovibrational lines. This initial report presents the ground state constants for this molecule determined from the

Extension of ThermoML: The IUPAC Standard for Thermodynamic Data Communications (IUPAC Recommendations 2011)

September 7, 2011
Author(s)
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Paul L. Brown, John H. Dymond, Robert N. Goldberg, Anthony R. Goodwin, Heiko Heerklotz, Erich Koenigsberger, John E. Ladbury, Kenneth N. Marsh, David P. Remeta, Stephen E. Stein, William A. Wakeham, Peter A. Williams
ThermoML is an XML-based approach for storage and exchange of experimental, predicted, and critically evaluated thermophysical and thermochemical property data. Extensions to the ThermoML schema for the representation of speciation, complex equilibria, and

Thermodynamic properties of adamantane revisited

August 2, 2011
Author(s)
Vladimir Diky, Ala B. Bazyleva, Andrey V. Blokhin, Gennady J. Kabo, Mikhail B. Charapennikau, Vladimir N. Emel'yanenko, Sergey P. Verevkin
The heat capacity and parameters of the solid-to-solid phase transition of adamantane were measured in the temperature range (80 to 370) K using adiabatic calorimetry. The thermodynamic functions for the compound in the crystalline and liquid states were

The sixth industrial fluid properties simulation challenge

July 28, 2011
Author(s)
F Case, Anne M. Chaka, Jonathan D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Eric A. Stahlberg
The sixth industrial fluid properties simulation challenge was held in 2010. The contestants were challenged to predict mutual solubility in liquid-liquid equilibria (LLE) for the PROGLYDE DMM + water system at various temperatures and atmospheric pressure

Rapid-Heating of Ionic Energetic Materials using a Micro-Differential Scanning Device

July 10, 2011
Author(s)
Nicholas W. Piekiel, Richard E. Cavicchi, Michael R. Zachariah
We employ a microcalorimeter device to study the thermal decomposition of organic energetic materials at very high heating rates. The compact size of this device enables rapid heating rates and sensitive detection of thermal loads from very small samples

Data for Thermophysical Properties of Humid Gases in Power Cycles

June 20, 2011
Author(s)
Allan H. Harvey, Mark O. McLinden, Richard A. Perkins
This report summarizes the results of work performed for DOE/NETL Interagency Agreement DE-AI26-06NT42957. The key objectives for this work were to: (1) Use results of first-principles quantum mechanics to develop a description of the thermodynamics of

PDH-locked, frequency-stabilized cavity ring-down spectrometer

June 16, 2011
Author(s)
Joseph T. Hodges, A. Cygan, Piotr Maslowski, Katarzyna E. Bielska, S. Wojtewicz, J. Domyslawska, Hisashi Abe, R.S. Trawinski, R. Ciurylo
We describe a high sensitivity and high spectral resolution laser absorption spectrometer based upon the frequency-stabilized cavity ring-down spectroscopy (FS-CRDS) technique. We used the Pound-Drever-Hall (PDH) method to lock the probe laser to the high

An Equation of State for the Thermodynamic Properties of Dimethyl Ether

June 6, 2011
Author(s)
Yong Zhou, Jiangtao Wu, Eric Lemmon
A thermodynamic property formulation for dimethyl ether has been developed based on a selection of experimental thermodynamic property data. The formulation includes a fundamental equation, a vapor pressure equation, and saturated density equations for

Thermal Conductivity of Gases

June 6, 2011
Author(s)
Marcia L. Huber, Allan H. Harvey
Tables of thermal conductivity of common gases as a function of temperature

Viscosity of Gases

June 6, 2011
Author(s)
Marcia L. Huber, Allan H. Harvey
Tables of recommended values for the viscosity of common gases as a function of temperature.

High Pressure Viscosity Measurements of 1,1,1,2-Tetrafluoroethane

April 27, 2011
Author(s)
Arno R. Laesecke, Scott Bair
Viscosity measurements have been carried out with a falling-cylinder instrument in the compressed liquid and supercritical region of the hydrofluorocarbon 1,1,1,2-tetrafluoroethane (R134a). A highly pure sample was used. The measurement region at
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