## Abstract

In this paper, we present molecular dynamics calculations of the Frank
elastic constants, and associated time correlation functions, in nematic
liquid crystals. We study two variants of the Gay–Berne potential, and
use system sizes of half a million molecules, significantly larger than
in previous studies of elastic behaviour. Equilibrium orientational
fluctuations in reciprocal (

**-) space were calculated, to determine the elastic constants by fitting at low |***k***|; our results indicate that small system size may be a source of inaccuracy in previous work. Furthermore, the dynamics of the Gay–Berne nematic were studied by calculating time correlation functions of components of the order tensor, together with associated components of the velocity field, for a set of wave vectors***k***. Confirming our earlier work, we found exponential decay for splay and twist correlations, and oscillatory exponential decay for the bend correlation. In this work, we confirm similar behaviour for the corresponding velocity components. In all cases, the decay rates, and oscillation frequencies, were found to be accurately proportional to***k**k*^{2}for small*k*, as predicted by the equations of nematodynamics. However, the observation of oscillatory bend fluctuations, and corresponding oscillatory shear flow decay, is in contradiction to the usual assumptions appearing in the literature, and in standard texts. We discuss the advantages and drawbacks of using large systems in these calculations.Original language | English |
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Pages (from-to) | 2680-2692 |

Number of pages | 13 |

Journal | Molecular Physics |

Volume | 113 |

Issue number | 17-18 |

Early online date | 24 Jul 2015 |

DOIs | |

Publication status | Published - 2015 |

## Keywords

- molecular dynamics
- nematic
- liquid crystal
- elastic constants
- hydrodynamics