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The first complete five-dimensional potential energy surface is calculated for the interaction of water and carbon dioxide, using second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster theory with single, double and perturbative triple
We derive path-integral expressions for the second and third virial coefficients of monatomic quantum gases. Unlike previous work that considered only Boltzmann statistics, we include exchange effects (Bose-Einstein or Fermi-Dirac statistics). We use state
Presentation at the Winter Meeting of the American Society of Heating, Refrigerating, and Air-Conditioning Engineers (ASHRAE), Las Vegas, NV, January 30, 2011. This presenation summarizes the data needed on any new refrigerant; the candidate fluids having
Michael D. Frenkel, Vladimir Diky, Robert D. Chirico, Robert N. Goldberg, Heiko Heerklotz, John E. Ladbury, David P. Remeta, John H. Dymond, Anthony R. Goodwin, Kenneth N. Marsh, William A. Wakeham, Stephen E. Stein, Paul L. Brown, Erich Koenigsberger, Peter A. Williams
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 speciation and complex equilibria are described
Recently a new solute and solvent transmembrane cellular transport model accounting for non-dilute solute concentrations was introduced. This model depends on a second or third order polynomial expansion in mole fraction of Gibbs energy for solutes and
The article provides a perspective of chemical process and product design on demand, its implementation and impact in addressing modern challenges faced by chemical industry. The concepts of Global Information Systems in Science and Engineering in
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
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
In 2006, the CIPM clarified the definition of the kelvin by specifying the isotopic composition of the water to be used in the realisation of the triple point. At the same time, the Consultative Committee on Thermometry gave recommended values for the
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 equilibria of energetically non-equivalent states of molecules conformational, orientational, configurational significantly contribute to the heat capacity changes at the phase transitions such as crystal liquid, rigid crystal plastic crystal, glass
In this paper, the piezoelectric ceramics mounted on the endplates of a cylindrical resonator were used as the source and detector for acoustic speed measurements. The perturbations of the longitudinal gas modes of the cavity due to the compliance of the