The properties of liquid nitrogen

A computer simulation for a homonuclear diatomic molecular liquid by ‘molecular dynamics’ has been carried out using an ‘atom-atom’ intermolecular potential for five densities and a range of temperatures, corresponding to liquid nitrogen from the triple point to the critical point. Excellent agreement with experiment is found for the thermodynamic properties, for the structure factor and for self-diffusion. The more subtle properties such as orientational correlation functions are less well reproduced and show that the ‘atom-atom’ potential is probably a better representation of the true intermolecular potential for nitrogen at short than at long distances. The orientational distribution functions are investigated in some detail and will be useful for comparison with analytical results.

[1]  J. A. Barker,et al.  Liquid argon: Monte carlo and molecular dynamics calculations , 1971 .

[2]  John S. Rowlinson,et al.  Liquids and liquid mixtures , 1959 .

[3]  R. Armstrong,et al.  Infrared spectra, rotational correlation functions, and intermolecular mean squared torques in compressed gaseous methane , 1968 .

[4]  I. R. Mcdonald,et al.  An equation of state for simple liquids , 1972 .

[5]  H. Frisch,et al.  Simple Dense Fluids , 1968 .

[6]  J. Dore,et al.  The structure factor for liquid nitrogen and liquid oxygen from neutron scattering studies , 1975 .

[7]  M. Nelkin,et al.  Theory of Thermal Neutron Scattering , 1972 .

[8]  Jerome K. Percus,et al.  Ensemble Dependence of Fluctuations with Application to Machine Computations , 1967 .

[9]  C. F. Curtiss,et al.  Molecular Theory Of Gases And Liquids , 1954 .

[10]  G. W. C. Kaye,et al.  Tables of Physical and Chemical Constants , 2018 .

[11]  J. G. Powles,et al.  The intermolecular potential for nitrogen , 1976 .

[12]  G. Herzberg,et al.  Spectra of diatomic molecules , 1950 .

[13]  A. Buckingham,et al.  Quadrupole moments of some simple molecules , 1968 .

[14]  F. London,et al.  On Centers of van der Waals Attraction. , 1942 .

[15]  A. Van Itterbeek,et al.  Density of liquid nitrogen and argon as a function of pressure and temperature , 1960 .

[16]  E. Kluk.  Hubbard relations for linear molecules , 1975 .

[17]  P. Cheung.  On the efficient evaluation of torques and forces for anisotropic potentials in computer simulation of liquids composed of linear molecules , 1976 .

[18]  Aneesur Rahman,et al.  Correlations in the Motion of Atoms in Liquid Argon , 1964 .

[19]  J. G. Powles,et al.  The properties of liquid nitrogen: IV. A computer simulation , 1975 .

[20]  J. G. Powles,et al.  The properties of liquid nitrogen: I. Self-diffusion coefficient , 1974 .

[21]  M. Mandell.  Computer study of a classical quadrupole solid , 1974 .

[22]  M. E. Rose.  Elementary Theory of Angular Momentum , 1957 .

[23]  J. G. Powles,et al.  The properties of liquid nitrogen: II. Nuclear spin relaxation , 1975 .

[24]  A. Phelps,et al.  Electron Attachment and Detachment. I. Pure O2 at Low Energy , 1966 .

[25]  J. Clarke,et al.  Molecular orientation correlations and reorientational motions in liquids carbon monoxide, nitrogen and oxygen at 77 K; A Raman and Rayleigh light-scattering study , 1976 .

[26]  W. Steele,et al.  Statistical Mechanics of Linear Molecules. I. Potential Energy Functions , 1967 .

[27]  L. Verlet,et al.  Computer "Experiments" on Classical Fluids. III. Time-Dependent Self-Correlation Functions , 1970 .

[28]  J. Kranendonk,et al.  CALCULATION OF THE PRESSURE BROADENING OF ROTATIONAL RAMAN LINES DUE TO MULTIPOLAR AND DISPERSION INTERACTION , 1966 .

[29]  J. G. Powles,et al.  The properties of liquid nitrogen: III. The light scattering spectrum , 1975 .

[30]  H. Carr,et al.  The Principles of Nuclear Magnetism , 1961 .

[31]  D. Tildesley,et al.  Computer simulations of polyatomic molecules - I. Monte Carlo studies of hard diatomics , 1976, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

[32]  J. Dymond,et al.  The virial coefficients of gases : a critical compilation , 1969 .

[33]  M. Fixman,et al.  Angular Relaxation of the Symmetrical Top , 1969 .

[34]  W. Streett,et al.  Calculation on a Corresponding States Basis of the Volume Change on Mixing Simple Liquids , 1967 .

[35]  A. Stogryn,et al.  Molecular multipole moments , 1966 .

[36]  J. D. Boer.  The non spherical potential field between two hydrogen molecules , 1942 .

[37]  R. Gordon.  Molecular Motion and the Moment Analysis of Molecular Spectra. II. The Rotational Raman Effect , 1964 .

[38]  Irene A. Stegun,et al.  Handbook of Mathematical Functions. , 1966 .

[39]  V. F. Sears.  THEORY OF COLD NEUTRON SCATTERING BY HOMONUCLEAR DIATOMIC LIQUIDS: I. FREE ROTATION , 1966 .