Download Advances in Chemical Physics, Volume 144 by Stuart A. Rice PDF

By Stuart A. Rice

ISBN-10: 0470547863

ISBN-13: 9780470547861

This sequence presents the chemical physics box with a discussion board for severe, authoritative reviews of advances in each sector of the self-discipline.

issues incorporated during this quantity contain fresh advancements in classical density practical idea, nonadiabatic chemical dynamics in intermediate and excessive laser fields, and bilayers and their simulation.Content:
Chapter 1 fresh advancements in Classical Density useful conception (pages 1–92): James F. Lutsko
Chapter 2 Nonadiabatic Chemical Dynamics in Intermediate and extreme Laser Fields (pages 93–156): Kazuo Takatsuka and Takehiro Yonehara
Chapter three Liquid Bilayer and its Simulation (pages 157–219): J. Stecki

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Extra resources for Advances in Chemical Physics, Volume 144

Example text

The WDA gives the values 5:975 and 6:771, respectively, while the GELA gives 6:118 and 6:991 using the PY DCF and 6:049 and 6:903 using the CS DCF [25]. This seems to confirm the trends seen in the FCC coexistence data. The accuracy of the various theories in predicting the pressure of the solid phase for all densities follows the same trends, with the GELA being very close to simulation. At high densities, problems develop with the MWDA where multiple solutions to the effective-density equation develop and where there are regions of no solution [47, 48].

From the explicit forms of the weights, it is easy to see that the local densities are related by sðr; dÞ ¼ 2 @ hðr; dÞ @d ð135Þ vðr; dÞ ¼ rhðr; dÞ so that once the local packing fraction is calculated, the other densities follow easily. Using the Gaussian model for the densities, straightforward calculation gives hðrÞ ¼ ð r= rlatt Þ 1 1 X X Á À ~~ ðKj Þ h ~ rÀRj  ¼ r expðÀiKj Á rÞexpðÀKj2 =2aÞh j¼0 j¼0 ð136Þ where r is the average density, rlatt is the density of the lattice sites, the first sum is over lattice vectors, Rj , and the second is over reciprocal lattice vectors, Kj and !!

126 a Given are the liquid ( hliq ) and solid ( hsol ) packing fractions (h ¼ prd 3 =6), the reduced pressure (P* ¼ bPd 3 ), and the Lindemann parameter (L) at bulk coexistence. For each theory, the equation of state used for the fluid, Percus–Yevick (PY), or Carnahan–Starling (CS) is indicated. b From Barrat et al. [49]. c From Denton and Ashcroft [41]. d From Baus and Colot [37]. e From Lutsko and Baus [25]. f From Curtin and Ashcroft [40]. g From Hoover and Ree [57]. simulation values. One important defect shared by all theories is that they uniformly predict a value of the Lindemann parameter which is much too low.

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