Multiphase carbon and its properties in complex mixtures Page: 4 of 19
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van Thiel. paper No. 6.30
Table 1. Carbon content of several well known materials.
T N T
H M X
T A T B
formula mole % C T Kelvin P GPa.
C7H5N306 45 4000 20
C4H8N808 22 4000 35
C6H6N606 37 3300 27
(CH2)n 46 4000 35
(CH2)n 50* 4000 35
(CH) n 81 4000 35
(CH)n 66* 4000 35
tril (C3H3N)n 67 4000 35
* Stoichiometric C + H2 mixture. See text.
density and high temperature the amount of carbon tends to be less. In
some cases, like in HMX the condensed carbon content will go to zero when
the hot gas expands. For polyethylene and polystyrene two values are
shown, because these have shown some special effects which will be
The condensation of carbon from a reacting mixture is one of the slowest
processes of the system, since it is diffusion limited. Deviations from
equilibrium behavior have indeed been observed in high carbon content
explosives. Accurate data on large TNT samples have allowed us to
estimate the energies of small carbon clusters. We will show that such
energies are consistent with recent observations of cluster size.
The general theory has been described before [Ree 1984] and will only be
The thermodynamic properties of a stable molecule like argon or methane
may be calculated with good accuracy from the MCRSR Helmholz free energy
[Ross 1979]. The method uses spherical potentials like the exponential six
(exp-6) forms that are normally used in our Chemical Equilibrium (CHEQ)
code. Such potentials are defined by three constants. The well depth,
e, the molecular separation at the potential minimum, r*, and the
stiffness constant of the exponential repulsion, a. Shock wave and
scattering experiments have been done to help define these parameters for
a number of pure materials. Corresponding-states scaling also yields good
results for a number of materials [Ross and Ree 1980).
The problem of defining interactions between unlike molecules is larger
because little information exists for mixed systems at high pressure.
Monte Carlo calculations on H2-He mixtures [Ree 1983] confirm the
Lorenz-Berthelot combination rules:
r* k (r* i + r* ) ; E (E E)112 and
S = 3(a a )
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van Thiel, M. & Ree, F.H. Multiphase carbon and its properties in complex mixtures, article, September 1, 1990; California. (https://digital.library.unt.edu/ark:/67531/metadc1212167/m1/4/: accessed April 18, 2019), University of North Texas Libraries, Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.