| 32 |
|
supramolecular chirality, the spontaneous polarization arises in |
| 33 |
|
ferroelectric (FE) and antiferroelectic (AF) switching of smectic |
| 34 |
|
liquid crystal phases, demonstrating some promising applications in |
| 35 |
< |
second-order nonlinear optical devices. |
| 35 |
> |
second-order nonlinear optical devices. The most widely investigated |
| 36 |
> |
mesophase formed by banana-shaped moleculed is the $\text{B}_2$ |
| 37 |
> |
phase, which is also referred to as $\text{SmCP}$. Of the most |
| 38 |
> |
important discover in this tilt lamellar phase is the four distinct |
| 39 |
> |
packing arrangements (two conglomerates and two macroscopic |
| 40 |
> |
racemates), which depend on the tilt direction and the polar |
| 41 |
> |
direction of the molecule in adjacent layer (see |
| 42 |
> |
Fig.~\cite{LCFig:SMCP}). |
| 43 |
|
|
| 44 |
< |
The most widely investigated mesophase formed by banana-shaped |
| 45 |
< |
moleculed is the $\text{B}_2$ phase, which is also known as |
| 46 |
< |
$\text{SmCP}$. |
| 44 |
> |
%general banana-shaped molecule modeling |
| 45 |
> |
Many liquid crystal synthesis experiments suggest that the |
| 46 |
> |
occurrence of polarity and chirality strongly relies on the |
| 47 |
> |
molecular structure and intermolecular interaction. From a |
| 48 |
> |
theoretical point of view, it is of fundamental interest to study |
| 49 |
> |
the structural properties of liquid crystal phases formed by |
| 50 |
> |
banana-shaped molecules and understand their connection to the |
| 51 |
> |
molecular structure, especially with respect to the spontaneous |
| 52 |
> |
achiral symmetry breaking. As a complementary tool to experiment, |
| 53 |
> |
computer simulation can provide unique insight into molecular |
| 54 |
> |
ordering and phase behavior, and hence improve the development of |
| 55 |
> |
new experiments and theories. In the last two decades, all-atom |
| 56 |
> |
models have been adopted to investigate the structural properties of |
| 57 |
> |
smectic arrangements\cite{Cook2000, Lansac2001}, as well as other |
| 58 |
> |
bulk properties, such as rotational viscosity and flexoelectric |
| 59 |
> |
coefficients\cite{Cheung2002, Cheung2004}. However, due to the |
| 60 |
> |
limitation of time scale required for phase |
| 61 |
> |
transition\cite{Wilson1999} and the length scale required for |
| 62 |
> |
representing bulk behavior, the dominant models in the field of |
| 63 |
> |
liquid crystal phase behavior are generic |
| 64 |
> |
models\cite{Lebwohl1972,Perram1984, Gay1981}, which are based on the |
| 65 |
> |
observation that liquid crystal order is exhibited by a range of |
| 66 |
> |
non-molecular bodies with high shape anisotropies. Previous |
| 67 |
> |
simulation studies using hard spherocylinder dimer |
| 68 |
> |
model\cite{Camp1999} produce nematic phases, while hard rod |
| 69 |
> |
simulation studies identified a Landau point\cite{Bates2005}, at |
| 70 |
> |
which the isotropic phase undergoes a transition directly to the |
| 71 |
> |
biaxial nematic, as well as some possible liquid crystal |
| 72 |
> |
phases\cite{Lansac2003}. Other anisotropic models using Gay-Berne |
| 73 |
> |
potential give the evidence of the novel packing arrangement of |
| 74 |
> |
bent-core molecules\cite{Memmer2002,Orlandi2006}. |
| 75 |
|
|
| 41 |
– |
%Previous Theoretical Studies |
| 42 |
– |
|
| 76 |
|
\section{\label{liquidCrystalSection:model}Model} |
| 77 |
|
|
| 78 |
|
\section{\label{liquidCrystalSection:methods}Methods} |
