By Ilya Prigogine, Stuart A. Rice
Advances in Chemical Physics, quantity 127 covers contemporary advances on the innovative of analysis relative to chemical physics. The sequence, Advances in Chemical Physics, presents a discussion board for severe, authoritative reviews of advances in each region of the self-discipline.
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Extra resources for Advances in Chemical Physics (Volume 127)
The diagram shows six close-packed (x–y) layers. ) The circles show the boundaries of particles located at the sites of the two close-packed structures. In the lattice switch operation the top pair of planes are left unaltered, while the other pairs of planes are relocated by translations, speciﬁed by the black and white arrows. ’’ (Taken from Fig. 4 of Ref. ) computational strategies for mapping equilibrium phase diagrams 35 a conﬁguration of the other: Here the switch exchanges one lattice for another, while conserving the physical displacements with respect to lattice sites.
5). We can make the problem look different (and possibly make it easier) by choosing to express it in terms of coordinates that are in some sense ‘‘matched’’ to each phase. The simplest useful possibility is provided by an appropriate linear transformation fqg ¼ fqgREF þ ta ðfugÞ a ð44Þ One can think of fqgREF as some reference point in the conﬁguration space of a phase a and fug as a ‘‘displacement’’ from that point, modulo some rotation or dilation, prescribed by the operation ta . The single-phase partition function in Eq.
One meets this kind of ratio (perhaps most naturally) if one considers the difference between the free energies of two macrostates of one phase, corresponding to different choices of c—as in the inﬂuential work of Bennett . And one meets it if one considers the difference between the free energies of a given model and some approximation to that model, as in the perturbation approach of Zwanzig . Rahman and Jacucci  seem to have been amongst the ﬁrst to consider this structure of problem with the kind of motivation we have given it here—that is, as a way of computing free energy differences between two phases directly.
Advances in Chemical Physics (Volume 127) by Ilya Prigogine, Stuart A. Rice