Session D23: Focus Session: High Pressure III - Earth and Planetary Materials
2:30 PM–4:54 PM, Monday, March 5, 2007
Colorado Convention Center Room: 110
Sponsoring Units:
DMP DCOMP
Chair: Eric Schwegler, Lawrence Livermore National Laboratory
Abstract ID: BAPS.2007.MAR.D23.8
Abstract: D23.00008 : Theoretical Tools for the Analysis and Prediction of Multi-component Systems at High Pressures and Densities
4:18 PM–4:30 PM
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Abstract 
Author:
J. F. Kenney
(A.P.S.)
J. F. Kenney, Gas Resources Corporation, Houston, Texas, U.S.A. To describe or predict theoretically the evolution of a multi-component system at high pressures, one must have a reliable expression for the system's partition function, or its Helmholtz free energy, or its equation of state. Such formalism must possess the following properties: The formalism must be based upon fundamental, first-principles, quantum statistical mechanics argument, and the highest level of rigor available; it cannot be \textit{ad hoc}, or use fitted expressions; the equation of state developed by the formalism must be generate accurately, not only the system's basic pressure-density relationship, but also its multi-phase transition and coexistence lines, and its complex-behavior curves; and it must include also an adequate optimization procedure capable to determine the equilibrium state of the system. Here is described a general formalism that has been used to describe high pressure systems and has resolved the previously-outstanding problems of optical activity in abiological compounds, the anomalous distribution of isomers in petroleum, and the spontaneous generation of the hydrocarbon system.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2007.MAR.D23.8