An official website of the United States government
Here’s how you know
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
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
In this article, recent work on calculating high-quality enthalpies of formation for polycyclic aromatic hydrocarbons (PAHs) based on both density functional theory (DFT) and Gaussian-3 (G3) model chemistry methods is discussed. It is shown that through
In this article, the first principles prediction of enthalpies of formation is demonstrated for 669 polycyclic aromatic hydrocarbon (PAH) compounds and a number of related functionalized molecules. It is shown that by extrapolating density functional
Mark O. McLinden, Richard A. Perkins, Eric W. Lemmon, Tara J. Fortin
We report comprehensive thermodynamic property measurements of 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)-3-pentanone. The pρT behavior was measured from T = (225 to 470) K with pressures up to 36 MPa using a two-sinker densimeter. These
Yauheni Paulechka, Vladimir Diky, Andrei F. Kazakov, Kenneth G. Kroenlein, Michael D. Frenkel
COSMO-SAC model was re-parameterized using the critically evaluated data generated by the NIST ThermoData Engine for vapor-liquid equilibria, excess enthalpies for binary mixtures, and activity coefficients of components of binary mixtures. The calculated
Jay H. Hendricks, Jacob E. Ricker, Jack A. Stone Jr., Patrick F. Egan, Gregory E. Scace, Gregory F. Strouse, Douglas A. Olson, Donavon Gerty
The future of pressure and vacuum measurement will rely on lasers and Fabry-Perot optical cavities, and will be based on fundamental physics of light interacting with a gas. Light interacts at the quantum level with matter such that light travels at a
Allan H. Harvey, Andrew J. Schultz, David A. Kofke
We report values of the second and third virial coefficients for the system CO2-H2O, calculated as a function of temperature via numerical evaluation of cluster integrals that define the coefficients in terms of the intermolecular potential energy
Dzmitry H. Zaitsau, Eugene Paulechka, Dzmitry S. Firaha, Andrey V. Blokhin, Gennady J. Kabo, Ala Bazyleva, Andrey G. Kabo, Mikhail A. Varfolomeev, Viktor M. Sevruk
The heat capacity of 2-methyl-3-buten-2-ol over the interval (5 to 370) K was measured in an adiabatic calorimeter. The standard entropy and heat capacity of liquid phase at reference temperature 298.15 K were found to be Som = (232.6 ± 1.0) J·K-1·mol-1
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
We describe an apparatus to measure the speed of sound of gas samples at temperatures from 265 K to 500 K with pressures up to 40 MPa. The speed of sound is determined from the frequency of the three lowest-order radial resonance modes for the gas in a
We present experimental measurements of the density, speed of sound, and vapor pressure of trans-1-chloro-3,3,3-trifluoropropene, which is also known as R1233zd(E). Densities were measured over the temperature range from (215 to 444) K, with pressures from
The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled structures were
Wendy H. Carande, Andrei F. Kazakov, Chris D. Muzny, Michael D. Frenkel
Knowledge of vapor-liquid equilibrium properties (such as critical constants and phase boundary pressure) is essential to understanding thermodynamic behavior of substances and is often required in practical process design applications. Where experimental
A new fundamental equation of state explicit in the Helmholtz energy is presented for 1,1,1,3,3 pentafluoropropane (R 245fa), based on recent experimental data for the vapor pressures, densities, and vapor sound speeds. The functional form now uses
hydrofluorocarbon (HFC) refrigerant, are presented. The properties are based on an equation of state (EOS) expressed in terms of the Helmholtz energy as a function of temperature and density, the formulation of which can be used for the calculation of all
Keith A. Gillis, James B. Mehl, James W. Schmidt, Michael R. Moldover
With calibrations of large flow meters in mind, we established the feasibility of determining the mass Mof argon gas contained within a 0.3 m 3 commercially manufactured pressure vessel ("tank") with a relative uncertainty of u r(M) = 0.0015 at 0.6 MPa by
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