Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
82 (1985), S. 3765-3772
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Molecular dynamics (MD) simulation data for rigid diatomic models of N2 and CO2 under conditions of extremely high density and temperature are analyzed for static correlation functions. The results show some significant qualitative differences from those for diatomic fluids at normal densities and temperatures (i.e., near the triple point). For a single thermodynamic state of N2, the radial distribution functions (RDFs) of the (spherical) RAM and median potentials are found, also by MD. Whereas the median gives good thermodynamic results and poor centers correlation functions, RAM produces just the opposite. Thus no explanation in terms of distribution functions is found for the success of the median for thermodynamics although an empirical correlation is found between the breakdown of median thermodynamics for CO2 and a distinctive feature of the molecular correlation functions.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.448913
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