Gay-Berne model: Difference between revisions

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The '''Gay-Berne''' model is used extensively in simulations of [[liquid crystals | liquid crystalline]] systems. The Gay-Berne model
The '''Gay-Berne model''' <ref>[http://dx.doi.org/10.1063/1.441483  J. G. Gay and B. J. Berne "Modification of the overlap potential to mimic a linear site–site potential", Journal of Chemical Physics '''74''' pp. 3316-3319  (1981)]</ref> is used extensively in simulations of [[liquid crystals | liquid crystalline]] systems. The Gay-Berne model
is an anistropic form of the [[Lennard-Jones model | Lennard-Jones 12:6 potential]].
is an anisotropic form of the [[Lennard-Jones model | Lennard-Jones 12:6 potential]].
<math>U_{ij}^{\mathrm LJ/GB} =
:<math>U_{ij}^{\mathrm LJ/GB} =
4 \epsilon_0^{\mathrm LJ/GB}
4 \epsilon_0^{\mathrm LJ/GB}
[\epsilon^{\mathrm LJ/GB}]^{\mu}
[\epsilon^{\mathrm LJ/GB}]^{\mu}
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\right],
\right],
</math>
</math>
where, in the limit of one of the particles being spherical, gives:
where, in the limit of one of the particles being spherical, gives:


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:<math>\frac{\chi \prime }{\alpha \prime^{2}}=1- {\left(\frac{\epsilon_{ee}}{\epsilon_{ss}}\right)} ^{\frac{1}{\mu}}.</math>
:<math>\frac{\chi \prime }{\alpha \prime^{2}}=1- {\left(\frac{\epsilon_{ee}}{\epsilon_{ss}}\right)} ^{\frac{1}{\mu}}.</math>


A modification of the Gay-Berne potential has recently been proposed that is said to result in a 10-20% improvement in computational speed, as well as accuracy <ref>[http://dx.doi.org/10.1063/1.4729745 Rasmus A. X. Persson "Note: Modification of the Gay-Berne potential for improved accuracy and speed", Journal of Chemical Physics '''136''' 226101 (2012)]</ref>.
==Phase diagram==
:''Main article: [[Phase diagram of the Gay-Berne model]]''
==See also==
*[[Soft-core Gay-Berne model]]
==References==
==References==
#[http://dx.doi.org/10.1063/1.441483  J. G. Gay and B. J. Berne "Modification of the overlap potential to mimic a linear site–site potential", Journal of Chemical Physics '''74''' pp. 3316-3319  (1981)]
<references/>
#[http://dx.doi.org/10.1103/PhysRevE.54.559  Douglas J. Cleaver, Christopher M. Care, Michael P. Allen, and Maureen P. Neal "Extension and generalization of the Gay-Berne potential" Physical Review E '''54''' pp. 559 - 567 (1996)]
'''Related reading'''
#[http://dx.doi.org/10.1080/00268970210121605 Enrique De Miguel "Reexamining the phase diagram of the Gay-Berne fluid", Molecular Physics '''100''' pp. 2449-2459 (2002)]
*[http://dx.doi.org/10.1016/0009-2614(95)00212-M R. Berardi, C. Fava and C. Zannoni "A generalized Gay-Berne intermolecular potential for biaxial particles", Chemical Physics Letters '''236''' pp. 462-468 (1995)]
#[http://dx.doi.org/10.1103/PhysRevE.57.6685  Julian T. Brown, Michael P. Allen, Elvira Martín del Río and Enrique de Miguel "Effects of elongation on the phase behavior of the Gay-Berne fluid", Physical Review E '''57''' pp. 6685 - 6699 (1998)]
*[http://dx.doi.org/10.1103/PhysRevE.54.559  Douglas J. Cleaver, Christopher M. Care, Michael P. Allen, and Maureen P. Neal "Extension and generalization of the Gay-Berne potential" Physical Review E '''54''' pp. 559-567 (1996)]
*[http://dx.doi.org/10.1016/S0009-2614(98)01090-2 Roberto Berardi, Carlo Fava, Claudio Zannoni "A Gay–Berne potential for dissimilar biaxial particles", Chemical Physics Letters '''297''' pp. 8-14 (1998)]
*[http://dx.doi.org/10.1080/00268976.2016.1274437 Luis F. Rull and José Manuel Romero-Enrique "Computer simulation study of the nematic-vapour interface in the Gay-Berne model", Molecular Physics '''115''' pp. 1214-1224 (2017)]
 
 
[[category:liquid crystals]]
[[category:liquid crystals]]
[[category:models]]
[[category:models]]

Latest revision as of 15:33, 19 May 2017

The Gay-Berne model [1] is used extensively in simulations of liquid crystalline systems. The Gay-Berne model is an anisotropic form of the Lennard-Jones 12:6 potential.

where, in the limit of one of the particles being spherical, gives:

and

with

and

A modification of the Gay-Berne potential has recently been proposed that is said to result in a 10-20% improvement in computational speed, as well as accuracy [2].

Phase diagram[edit]

Main article: Phase diagram of the Gay-Berne model

See also[edit]

References[edit]

Related reading