Gay-Berne model

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

$U_{ij}^{\mathrm{L}J/GB}=4\underset{0}{\overset{\mathrm{L}J/GB}{ϵ}}[{ϵ}^{\mathrm{L}J/GB}{]}^{\mu }({\hat{u}}_j,{\hat{r}}_{ij})\times [{(\frac{\underset{0}{\overset{\mathrm{L}J/GB}{\sigma }}}{r_{ij}-{\sigma }^{\mathrm{L}J/GB}({\hat{u}}_j,{\hat{r}}_{ij})+{{\sigma }_0}^{\mathrm{L}J/GB}})}^{12}-{(\frac{\underset{0}{\overset{\mathrm{L}J/GB}{\sigma }}}{r_{ij}-{\sigma }^{\mathrm{L}J/GB}({\hat{u}}_j,{\hat{r}}_{ij})+{{\sigma }_0}^{\mathrm{L}J/GB}})}^6],$

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

${\sigma }^{\mathrm{L}J/GB}({\hat{u}}_j,{\hat{r}}_{ij})={\sigma }_0{[}^1$

and

${ϵ}^{\mathrm{L}J/GB}({\hat{u}}_j,{\hat{r}}_{ij})={ϵ}_0[1-\chi \prime \alpha {\prime }^{-2}{(}^{{\hat{r}}_{ij}}]$

with

$\frac{\chi }{{\alpha }^2}=\frac{l_j^2-d_j^2}{l_j^2+d_i^2}$

and

$\frac{\chi \prime }{\alpha {\prime }^2}=1-{(\frac{{ϵ}_{ee}}{{ϵ}_{ss}})}^{\frac{1}{\mu }}.$

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 .

Phase diagram

Main article: Phase diagram of the Gay-Berne model

See also

• Soft-core Gay-Berne model

References

Related reading

• R. Berardi, C. Fava and C. Zannoni "A generalized Gay-Berne intermolecular potential for biaxial particles", Chemical Physics Letters 236 pp. 462-468 (1995)
• 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)
• Roberto Berardi, Carlo Fava, Claudio Zannoni "A Gay–Berne potential for dissimilar biaxial particles", Chemical Physics Letters 297 pp. 8-14 (1998)