Abstract
Calculations of the characteristic ratios (C∞) and persistence lengths (Lp) of novel liquid crystalline polyesters (LCPEs) containing the dihydroxy-α-methylstilbene (DHαMS) fragment were performed. The RIS Metropolis Monte Carlo (RMMC) method was used. RMMC enables the direct estimation of several key conformational properties of polymer chains from atomistic simulations. Calculations were also performed for a single-chain analogue of VECTRA ™ A900 (a commercial LCPE). The results, including the similar calculated exponential decrease of C∞ and Lp with increasing absolute temperature, were very similar. The DHαMS isophthalate repeat unit, which is present at 10% by mole in the DHαMS-based LCPE, introduces ‘kinks’ and reduces the calculated C∞ and Lp to the same level as for VECTRA ™ A900. If it is replaced by DHαMS terephthalate, C∞ and Lp increase to almost 20% greater than those of VECTRA™ A900 which does not contain any moieties with a propensity to introduce kinks. Finally, DHαMS polycarbonate was calculated to be much stiffer than an ordinary random coil polymer, but much more flexible than any of the LCPEs which were modelled.
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