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 serious, authoritative reviews of advances in each quarter of the self-discipline.
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Additional resources for Advances in Chemical Physics (Volume 127)
The ﬁgure shows both the multicanonical sampling distribution PS ðrÞ (symbol: ) and the corresponding estimate of the equilibrium distribution P0 ðrÞ with r ¼ N=V the number density (symbol: ). The inset shows the value of the equilibrium distribution in the interfacial region . the conﬁgurations that dominate those macrostates. The results of the ‘‘search’’ can sometimes be a little unexpected [47, 48]. But in the case of the liquid– vapor interphase path picked out by choosing the density as order parameter, the results of the search are clear a priori: The conﬁgurations dominating such a path will show two physically distinct regions, each housing one of the two phases, separated by an interface.
Bruce and nigel b. 5 2 ρσ3 Figure 8. A variety of approximations to the classical Lennard-Jones phase diagram. ’’ The dashed and solid lines are the results of harmonic calculations (for the two system sizes). The dash– dotted line is a phenomenological parameterization of the anharmonic effects. The scale at the top of the ﬁgure shows the pressures at selected points on the (LS N ¼ 123 , NPT) coexistence curve. Tieline structure is unresolvable on the scale of the ﬁgure. (Taken from Fig. 11 of Ref.
We discuss them in turn. First, the NIRM method hinges on the identiﬁcation of a good path and reference macrostate. A ‘‘good’’ path is short; but the reference macrostate (the choice of which is limited) may lie far from the physical macrostate of interest, entailing a large number of independent simulations to make the necessary link. In a sense the ESM provides a case in point: The reference macrostate is strictly located at l ¼ 1; corrections for the use of a ﬁnite l need to be made .
Advances in Chemical Physics (Volume 127) by Ilya Prigogine, Stuart A. Rice