A theoretical equation of state for detonation products with chemical equilibrium composition of the surface of small carbon clusters

Shaw, M. Sam
April 2000
AIP Conference Proceedings;2000, Vol. 505 Issue 1, p235
Academic Journal
A theoretical equation of state for detonation products is described and compared with various data. A perturbation theory approach is used for the mixture of molecular fluids that is based on Monte Carlo simulations. The solid carbon is characterized as small clusters rather than as a bulk material. The free energy of the clusters is modeled as primarily additive contributions such as vibrational modes, bond strengths, and effective volumes. Up to 30% of the atoms in a diamond cluster are on the surface with dangling bonds capped by various groups composed of C, H, N, and O from the background fluid. A counting term similar to ideal entropy of mixing is also found for the surface composition. Competition between the U, TS, and PV terms in the Gibbs free energy leads to dramatic shifts in the surface composition in some regions. This in turn leads to shifts in the background fluid mixture composition and anomalous behavior in the total EOS. This behavior in PBX 9502 is in good agreement with recent data on release isentropes from overdriven states(l).


Related Articles

  • A teaching program for gaseous equilibrium. Lewins, J. D. // International Journal of Mechanical Engineering Education;Apr2003, Vol. 31 Issue 2, p95 

    This article demonstrates the use of a teaching program written in MATHCAD® which can be converted to other languges in MATLAB® by showing samples of the output graphs produced by the program. The program illustrates the minimum of the Gibbs function that governs chemical equilibrium.

  • Calculation of the reforming of oil gas by minimizing the gibbs free energy. Derevich, I.; Ermolaev, V.; Krylova, A.; Pershukov, V. // Theoretical Foundations of Chemical Engineering;Mar2006, Vol. 40 Issue 2, p183 

    The Gibbs free energy minimization method is used to calculate the equilibrium of a system with chemical transformations. The advantages of this method over a conventional method for calculating the equilibrium using a set of hypothetical chemical reactions are discussed. The results of...

  • Thermophysical Properties of High-Temperature Reacting Mixtures of Carbon and Water in the Range 400-30,000 K and 0.1-10 atm. Part 1: Equilibrium Composition and Thermodynamic Properties. Wang, Wei; Murphy, A.; Yan, J.; Rong, Ming; Spencer, J.; Fang, M. // Plasma Chemistry & Plasma Processing;Feb2012, Vol. 32 Issue 1, p75 

    This paper is devoted to the calculation of the chemical equilibrium composition and thermodynamic properties of reacting mixtures of carbon and water at high temperature. Equilibrium particle concentrations and thermodynamic properties including mass density, molar weight, entropy, enthalpy and...

  • New fundamental equations of thermodynamics for systems in chemical equilibrium at a specified partial pressure of a reactant and the standard transformed formation properties of reactants. Alberty, Robert A.; Oppenheim, Irwin // Journal of Chemical Physics;6/1/1993, Vol. 98 Issue 11, p8900 

    When temperature, pressure, and the partial pressure of a reactant are fixed, the criterion of chemical equilibrium can be expressed in terms of the transformed Gibbs energy G’ that is obtained by using a Legendre transform involving the chemical potential of the reactant that is fixed....

  • Fundamental equation for systems in chemical equilibrium. Alberty, Robert A.; Oppenheim, Irwin // Journal of Chemical Physics;9/15/1988, Vol. 89 Issue 6, p3689 

    At constant temperature and pressure, the differential of the Gibbs energy can be written in terms of species, components, extents of reaction, isomer groups, and homologous series groups under specified conditions. The applicability of each of these options in deriving expressions for...

  • Dielectric breakdown properties of hot SF6-CO2 mixtures at temperatures of 300-3500K and pressures of 0.01-1.0MPa. Linlin Zhong; Aijun Yang; Xiaohua Wang; Dingxin Liu; Yi Wu; Mingzhe Rong // Physics of Plasmas;May2014, Vol. 21 Issue 5, p053506-1 

    Recently, much attention has been paid to SF6-CO2 mixtures as one of substitutes for pure SF6 gas. In this paper, the dielectric breakdown properties of hot SF6-CO2 mixtures are investigated at temperatures of 300-3500K and pressures of 0.01-1.0 MPa. Under the assumptions of local thermodynamic...

  • A method of molecular simulation of free energy. Watson, Bradley S.; Chao, Kwang-Chu // Journal of Chemical Physics;6/15/1992, Vol. 96 Issue 12, p9046 

    A method of molecular simulation of free energy is proposed to sample the Boltzmann exponential functional of molecular interaction energy exp[-u/kT] by the Metropolis Monte Carlo algorithm. To obtain the Helmholtz energy at (N,V,T), the average of the samples in the canonical ensemble is...

  • Theory of phase equilibria and critical mixing points in binary lipid bilayers. Risbo, Jens; Sperotto, Maria M.; Mouritsen, Ole G. // Journal of Chemical Physics;9/1/1995, Vol. 103 Issue 9, p3643 

    The fundamental problem of determining the phase equilibria of binary mixtures is discussed in the context of two-component phospholipid bilayer membranes of saturated phospholipids with different acyl-chain lengths. Results are presented from mean-field calculations and Monte Carlo simulations...

  • Thermodynamic properties of the two higher fullerites C70 and C96 along the liquid-vapor coexistence curve. Khedr, M. Bahaa; Osman, S. M. // AIP Conference Proceedings;10/27/2011, Vol. 1370 Issue 1, p173 

    A brief review is presented for the pre-history and discovery of fullerenes. Single-site potentials with parameters proposed by Girifalco was used to describe the interactions of the fullerene molecules C70 and C96. We present theoretical model for calculating the thermodynamic properties of...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics