Surface Tension, Large Scale Thermodynamic Data Generation and Vapor-Liquid Equilibria of Real Compounds

The surface tension of oxygen and nitrogen was calculated using molecular dynamics simulation. Due to the inhomogeneity of the system, the long range correction approach of Janecek [1] was used. The results regarding the temperature dependence of the surface tension were compared to simulation data by Neyt et al. [2] and experimental data.

[1]  Janet E. Jones.  On the determination of molecular fields. —II. From the equation of state of a gas , 1924 .

[2]  Roland Span,et al.  Short Fundamental Equations of State for 20 Industrial Fluids , 2006 .

[3]  Roland Span,et al.  A Reference Equation of State for the Thermodynamic Properties of Nitrogen for Temperatures from 63.151 to 1000 K and Pressures to 2200 MPa , 2000 .

[4]  G. C. Benson,et al.  LIQUID-VAPOUR EQUILIBRIUM FOR THE SYSTEM HYDROGEN-CYANIDE–CYANOGEN-CHLORIDE , 1946 .

[5]  H. Hasse,et al.  On the difference between a point multipole and an equivalent linear arrangement of point charges in force field models for vapour–liquid equilibria; partial charge based models for 59 real fluids , 2011 .

[6]  B. Minckley.  Handbook of Laboratory Safety, 2nd ed , 1973 .

[7]  Keith E. Gubbins,et al.  Theory of molecular fluids , 1984 .

[8]  R. C. Weast.  Handbook of chemistry and physics , 1973 .

[9]  Patrice Malfreyt,et al.  Prediction of the temperature dependence of the surface tension of SO2, N2, O2, and Ar by Monte Carlo molecular simulations. , 2011, The journal of physical chemistry. B.

[10]  D. N. Glew,et al.  Aqueous Nonelectrolyte Solutions. Part IX. Enthalpies of Mixing of Water and Deuterium Oxide with Ethylene Oxide , 1971 .

[11]  Roland Span,et al.  Multiparameter Equations of State: An Accurate Source of Thermodynamic Property Data , 2000 .

[12]  Jirí Janecek,et al.  Long range corrections in inhomogeneous simulations. , 2006, The journal of physical chemistry. B.

[13]  C. Finch.  Ullmann's encyclopedia of industrial chemistry 5th edn , 1989 .

[14]  J. Gmehling,et al.  Isothermal phase equilibria and excess molar enthalpies for binary systems with dimethyl ether at 323.15 K , 2007 .

[15]  Hans Hasse,et al.  A Set of Molecular Models for Symmetric Quadrupolar Fluids , 2001 .

[16]  Janet E. Jones.  On the Determination of Molecular Fields. I. From the Variation of the Viscosity of a Gas with Temperature , 1924 .

[17]  R. C. Weast.  CRC Handbook of Chemistry and Physics , 1973 .

[18]  D. Peng,et al.  A New Two-Constant Equation of State , 1976 .

[19]  Hans Hasse,et al.  Automated development of force fields for the calculation of thermodynamic properties: acetonitrile as a case study , 2013 .

[20]  Rolf Lustig,et al.  Statistical analogues for fundamental equation of state derivatives , 2012 .

[21]  H. A. Lorentz.  Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase , 1881 .

[22]  S. G. Penoncello,et al.  The Surface Tension of Air and Air Component Mixtures , 1994 .

[23]  N. Irving Sax,et al.  Dangerous properties of industrial materials , 1957 .

[24]  Hans Hasse,et al.  Set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data. , 2008, The journal of physical chemistry. B.