Configurational thermodynamics

De Fontaine, D. (1979) Configurational thermodynamics of solid solutions, in Solid State Physics, eds. Ehrenreieh, H., Seitz, F. and Turnbull, D. (Aeademie Press, New York) p. 74. 

As is well recognized, various macroscopic properties such as mechanical properties are controlled by microstructure, and the stability of a phase which consists of each microstructure is essentially the subject of electronic structure calculation and statistical mechanics of atomic configuration. The main subject focused in this article is configurational thermodynamics and kinetics in the atomic level, but we start with a brief review of the stability of microstructure, which also poses the configurational problem in the different hierarchy of scale. 

To compute free energy differences between configurations or potentials of mean force, umbrella potentials are used to sample phase space at increments of X (see Figure 8). Protocols such as multi-step thermodynamic perturbation (MSTP) or multi-configuration thermodynamic integration (MCTl), are used to compute free energies [86] ... 

Configurational Thermodynamics of Solid Solutions by D. de Fontaine, in Solid State Physics edited by H. Ehremeich and D. Turnbull, Academic Press, San Diego California, 1979, Vol. 34, pg. 73. 

Where k is Boltzmann constant and Q the weight of configuration (thermodynamic probability). Q is defined as the number of microstates forming a macrostate. With... 

McKinney, J. E., and Simha, R., Configurational thermodynamic properties of polymer liquids and glasses I. Poly(vinyl acetate), Macwmolecules, 7, 894-901 (1974). 

The S-S equation of state was derived for thermodynamic equilibrium conditions. In the vitreous state, the configurational thermodynamics depends on P, T, the way glass was prepared, and time thus, the occupied volume fraction y = 1 — A=y P, T, to), where U is the annealing time. Accordingly, McKinney and Simha [1974,1976] replaced the standard definition of pressure in Eq. (6.39) by the general function of... 

Simha, R., Configurational thermodynamics of the liquid and glassy pol5meric states. Macromolecules, 10, 1025-1030 (1977). 

Olabisi, O., Simha, R., Configurational thermodynamic properties of amorphous polymers and polymer melts. 11. Theoretical considerations. Macromolecules, 8(2), pp. 211-218 (1975). 

Simha, R., Molecular motions and configurational thermodynamic properties in amorphous polymers, pp. 203 in Molecular Basis of Transitions and Relaxations, Midland Macromolecular Monographs, Vol. 4, Meier, D. J., Editor, Midland Molecular Institute (1978). 

Zhou, D., Zhang, G.G., Law, D., Grant, D.J., and Schmitt, E.A. (2002) Physical stability of amorphous pharmaceuticals importance of configurational thermodynamic quantities and molecular mobility. Journal of Pharmaceutical Science, 91, 1863-1872. 

Simha R.(1977), Configurational Thermodynamics of the Liquid and Glassy Polymeric States, Macromolecules 10,1025... 

These configurational thermodynamic values give an indication of the relationship between the amorphous form and the crystalline state of a compound. The larger the configurational values, the greater are the differences between the crystalline and the... 

Calculation of the thermodynamic quantities requires the system under investigation to be in equilibrium. For an amorphous system, this is achieved in the temperature range above the Tg, in the supercooled liquid state. Theoretically, the calculations of the configuration thermodynamic properties are not valid for the glass however, the behavior of the amorphous form above the Tg may give an indication on the stability behavior below the Tg and calculation of these parameters provides further information on the behavior of the amorphous form. 

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