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Robert D. Chirico, William V. Steele, Andrei F. Kazakov
Thermodynamic properties for 1-naphthol (Chemical Abstracts registry number [90-15-3]) in the ideal-gas state are reported based on both experimental and computational methods. Experimental methods were adiabatic heat-capacity calorimetry, inclined-piston
Heat capacities and phase-transition properties for xanthone (IUPAC name 9H-xanthen-9-one and Chemical Abstracts registry number [90-47-1]) are reported for the temperature range 5
We have used Differential scanning calorimetry (DSC) to determine the unfolding properties of human serum albumin (HSA) from pooled blood and from several recombinant sources. The melting temperature, Tm, for the unfolding of HSA varied from 62 °C to 75 °C
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Kenneth Kroenlein, Chris Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Eric Lemmon, Jeongwon Kang
The ThermoData Engine is a software expert systems implementing the concept of dynamic data evaluation. This new release includes implementation of three important new features: (1)new parameters for the NIST "modified UNIFAC" method for predictions of
This article is based on the 20-th Rossini Lecture delivered on July 28, 2014 at the opening of the 23-d International Conference on Chemical Thermodynamics in Durban, South Africa. In the last several decades, enormous progress in material and computer
Yong Zhou, Jun Liu, Steven Penoncello, Eric Lemmon
In this work, an equation of state for cyclohexane has been developed using the Helmholtz energy as the fundamental property with independent variables of density and temperature. Multi-property fitting technology was used to fit the equation of state that
The (p, ρ, T, x) behavior of three (methane + propane) mixtures was measured with a two-sinker magnetic suspension densimeter over the temperature range of (248.15 to 373.15) K with pressures up to the lesser of the dew point pressure or 6 MPa. The
Robert N. Goldberg, Jacob Schliesser, Ashutosh Mittal, Stephen R. Decker, Ana Filipa L. Santos, Vera L. Freitas, Aaron A. Urbas, Brian E. Lang, Christian Heisse, Maria D. Ribeiro da Silva, Brian F. Woodfield, Rui Katahira, Wei Wang, David K. Johnson
The thermochemistry of samples of amorphous cellulose, cellulose I, cellulose II, and cellulose III was studied by using oxygen bomb calorimetry, solution calorimetry in which the solvent was cadoxen, and with a Physical Property Measurement System (PPMS)
Thomas J. Bruno, Benjamin Kehimkar, Brendon Parsons, Jamin C. Hoggard, M. C. Billingsley, R. E. Synovec
Recent efforts in predicting rocket propulsion (RP-1) fuel performance through modeling put greater emphasis on obtaining detailed and accurate fuel properties, as well as to elucidate the relationships between fuel composition and their properties. Herein
Giovanni Garberoglio, Konrad Patkowski, Allan H. Harvey
We use a recent high-accuracy three-dimensional potential to compute the cross second virial coefficient B12(T) between helium and molecular hydrogen. The path-integral method used in this work fully accounts for both the flexibility of the hydrogen
Jay H. Hendricks, Jacob E. Ricker, Patrick F. Egan, Gregory F. Strouse
Based on highly accurate optical interferometry and fundamental quantum calculations, researchers at the National Institute of Standards and Technology (NIST) in the US are developing an improved definition of the SI unit for pressure that will consign the
Giovanni Garberoglio, Piotr Jankowski, Krzysztof Szalewicz, Allan H. Harvey
We present a path-integral Monte Carlo procedure for the calculation of the second molecular virial coefficient accounting for intramolecular flexibility. This method is applied to molecular hydrogen (H2) and deuterium (D2) in the temperature range 15 to
Shu Yang, Andrew J. Schultz, David A. Kofke, Allan H. Harvey
Gas-saturation measurements of apparent vapor pressures of heavy organic molecules are found to depend on the carrier gas when interpreted with an ideal-gas model of the vapor mixture, indicating that treatment of non-ideality is needed to interpret the