Editing Combining rules
Jump to navigation
Jump to search
The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
Latest revision | Your text | ||
Line 16: | Line 16: | ||
==Hudson and McCoubrey== | ==Hudson and McCoubrey== | ||
<ref>[http://dx.doi.org/10.1039/TF9605600761 G. H. Hudson and J. C. McCoubrey "Intermolecular forces between unlike molecules. A more complete form of the combining rules", Transactions of the Faraday Society '''56''' pp. 761-766 (1960)]</ref> | <ref>[http://dx.doi.org/10.1039/TF9605600761 G. H. Hudson and J. C. McCoubrey "Intermolecular forces between unlike molecules. A more complete form of the combining rules", Transactions of the Faraday Society '''56''' pp. 761-766 (1960)]</ref> | ||
==Kong rules== | ==Kong rules== | ||
The Kong rules for the [[Lennard-Jones model]] are given by (Table I in | The Kong rules for the [[Lennard-Jones model]] are given by (Table I in | ||
<ref>[http://dx.doi.org/10.1063/1.1680358 Chang Lyoul Kong "Combining rules for intermolecular potential parameters. II. Rules for the Lennard-Jones (12–6) potential and the Morse potential", Journal of Chemical Physics '''59''' pp. 2464-2467 (1973)]</ref>): | <ref>[http://dx.doi.org/10.1063/1.1680358 Chang Lyoul Kong "Combining rules for intermolecular potential parameters. II. Rules for the Lennard-Jones (12–6) potential and the Morse potential", Journal of Chemical Physics '''59''' pp. 2464-2467 (1973)]</ref>): | ||
:<math>\epsilon_{ij}\sigma_{ij}^{6}=\left(\epsilon_{ii}\sigma_{ii}^{6}\epsilon_{jj}\sigma_{jj}^{6}\right)^{ | :<math>\epsilon_{ij}\sigma_{ij}^{6}=\left(\epsilon_{ii}\sigma_{ii}^{6}\epsilon_{jj}\sigma_{jj}^{6}\right)^{\frac{1}{2}}</math> | ||
:<math> \epsilon_{ij}\sigma_{ij}^{12} = \frac{\epsilon_{ii}\sigma_{ii}^{12}}{2^{13}}\left[ 1+\left( \frac{\epsilon_{jj}\sigma_{jj}^{12}}{\epsilon_{ii}\sigma_{ii}^{12}} \right)^{\frac{1}{13}}\right]^{13} </math> | |||
:<math>\ | |||
==Lorentz-Berthelot rules== | ==Lorentz-Berthelot rules== | ||
Line 66: | Line 36: | ||
These rules are simple and widely used, but are not without their failings <ref>[http://dx.doi.org/10.1080/00268970010020041 Jérôme Delhommelle; Philippe Millié "Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation", Molecular Physics '''99''' pp. 619-625 (2001)]</ref> | These rules are simple and widely used, but are not without their failings <ref>[http://dx.doi.org/10.1080/00268970010020041 Jérôme Delhommelle; Philippe Millié "Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation", Molecular Physics '''99''' pp. 619-625 (2001)]</ref> | ||
<ref>[http://dx.doi.org/10.1080/00268970802471137 Dezso Boda and Douglas Henderson "The effects of deviations from Lorentz-Berthelot rules on the properties of a simple mixture", Molecular Physics '''106''' pp. 2367-2370 (2008)]</ref> | <ref>[http://dx.doi.org/10.1080/00268970802471137 Dezso Boda and Douglas Henderson "The effects of deviations from Lorentz-Berthelot rules on the properties of a simple mixture", Molecular Physics '''106''' pp. 2367-2370 (2008)]</ref> | ||
<ref>[http://dx.doi.org/10.1063/1.1610435 W. Song, P. J. Rossky, and M. Maroncelli "Modeling alkane+perfluoroalkane interactions using all-atom potentials: Failure of the usual combining rules", Journal of Chemical Physics '''119''' pp. 9145- (2003 | <ref>[http://dx.doi.org/10.1063/1.1610435 W. Song, P. J. Rossky, and M. Maroncelli "Modeling alkane+perfluoroalkane interactions using all-atom potentials: Failure of the usual combining rules", Journal of Chemical Physics '''119''' pp. 9145- (2003)]</ref>. | ||
==Mason-Rice | ==Mason-Rice rule== | ||
The Mason-Rice | The Mason-Rice rule for the [[Exp-6 potential]] <ref>[http://dx.doi.org/10.1063/1.1740100 Edward A. Mason and William E. Rice "The Intermolecular Potentials of Helium and Hydrogen", Journal of Chemical Physics '''22''' pp. 522- (1954)]</ref>. | ||
==Sikora rules== | ==Sikora rules== | ||
The Sikora rules for the [[Lennard-Jones model]] <ref>[http://dx.doi.org/10.1088/0022-3700/3/11/008 P. T. Sikora "Combining rules for spherically symmetric intermolecular potentials", Journal of Physics B: Atomic and Molecular Physics '''3''' pp. 1475- (1970)]</ref>. | The Sikora rules for the [[Lennard-Jones model]] <ref>[http://dx.doi.org/10.1088/0022-3700/3/11/008 P. T. Sikora "Combining rules for spherically symmetric intermolecular potentials", Journal of Physics B: Atomic and Molecular Physics '''3''' pp. 1475- (1970)]</ref>. | ||
Line 78: | Line 45: | ||
<ref>[http://dx.doi.org/10.1007/BF01384663 K. T. Tang and J. Peter Toennies "New combining rules for well parameters and shapes of the van der Waals potential of mixed rare gas systems", Zeitschrift für Physik D Atoms, Molecules and Clusters '''1''' pp. 91-101 (1986)]</ref> | <ref>[http://dx.doi.org/10.1007/BF01384663 K. T. Tang and J. Peter Toennies "New combining rules for well parameters and shapes of the van der Waals potential of mixed rare gas systems", Zeitschrift für Physik D Atoms, Molecules and Clusters '''1''' pp. 91-101 (1986)]</ref> | ||
==Waldman-Hagler rules== | ==Waldman-Hagler rules== | ||
<ref>[http://dx.doi.org/10.1002/jcc.540140909 M. Waldman and A. T. Hagler "New combining rules for rare-gas Van der-Waals parameters", Journal of Computational Chemistry '''14''' pp. 1077-1084 (1993)]</ref> | |||
==References== | ==References== | ||
<references/> | <references/> |