This paper presents a computational conformational study undertaken to explain the liquid crystalline behaviour of some polyethers with high transition temperature values. The study is based on a very significant number of polymers and copolymers (over 1 400) that were simulated to investigate the correlation between the chain geometry, flexibility, inter‐chain interactions and orientational properties over liquid crystalline behaviour. Some of the simulated polymers were synthesised from 3,3‐bis(chloromethyl)oxetane and various bisphenols with linear or bent geometry, such as: 4,4′‐dihydroxyazobenzene, 4,4′‐dihydroxydiphenyl, bisphenol‐A, 4,4′‐dihydroxybenzophenone and 4,4′‐dihydroxydiphenylsulfone. These polymers are of great interest as they allow chemical modifications due to the reactivity of the oxetane ring. For certain structures the molecular simulation evidenced difficult conformational changes associated with the distribution of the structural units in the chain. The phase transfer catalysis technique used for the polymer synthesis can generate different transfer ratios (from aqueous to the organic phase) for each bisphenol, with direct implications to the chain conformation. Therefore, the reaction conditions of the phase transfer catalyst can strongly influence chain conformation and the physical properties.

The use of masterbatches for increasing the industry friendliness of polymer nanocomposite production has grown in popularity over the last several years but is lacking a proper method for quality assessment. As the quality of a masterbatch is a critical pre-requisite for obtaining resultant high quality nanocomposites, a quantitative dispersion analysis tool viable and practical for industry use was studied in this paper. Polycarbonate/carbon nanotube masterbatches (10 wt.%) were prepared with a controlled dispersion state and their dispersion quality was assessed with a new quantitative stereological macrodispersion analysis tool. At the same time, the dispersion quality of the resultant twostep nanocomposites (diluted to 1 wt.%) was also assessed with the same method. It was demonstrated that the dispersion quality of the masterbatch has a significant effect on the quality of the second step composites. To confirm this relation, the material properties closely related to the dispersion quality of the masterbatch and diluted composites were studied. Moreover, we show that the use of stereology for the estimation of the bulk agglomeration state of a masterbatch system may yield a significant increase in accuracy over conventional methods.