T. Imase et al., Molecular modeling of a polar rod-like aromatic polyester forming nematic liquid crystal. Part 2. Molecular dynamics simulation for polar associationof molecules, MOLEC CRYST, 346, 2000, pp. 117-126
The most stable molecular packing systems of aromatic polyester molecules h
ave been investigated by molecular dynamics (MD) simulations performed for
decamer (ten repeating units) of p-hydroxybenzoic acid (HBA) in the nematic
phase. The MD simulations were started from eight possible packing structu
res. Among them, we found the polar ordering structure with the intermolecu
lar ester carbonyl groups aligned in the same direction is energetically mo
st favorable. This is consistent with our previous experimental observation
for the second-harmonic generation (SHG) intensity measurement.