title: Characterization of molecular structures and properties of polyurethanes using molecular dynamics simulations.
abstract: Thermotropic polyurethanes with mesogenic groups in side chains were prepared from two diisocyanates and four diols with stoichiometric ratios of reactive isocyanate (NCO) and hydroxy (OH) groups. Their thermal behavior was determined by differential scanning calorimetry. The effect of structure modifications of the diisocyanates and diols, in particular changes in the mesogen, were investigated. Introduction of mesogenic segments into the polymers suppresses the ordering. Stiff end substituents (phenyl and alkoxy groups) of the mesogens stabilize the mesophases to such an extent that the negative influence of long polymer chains is compensated and the liquid-crystalline properties are recovered. All-atom molecular dynamics simulations in the Cerius2 modeling environment were carried out to characterize the structures of the polymers. Analysis of the dynamic trajectories at 20, 100, 120 and 170 degrees C revealed changes in conformation of macromolecules, which correlate with DSC measurements.
authors.affiliation: Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic. repakova@karlov.mff.cuni.cz
authors.forename: Jarmila
authors.initials: J
authors.lastname: Repáková
authors.forename: Pavla
authors.initials: P
authors.lastname: Capková
authors.forename: Martin
authors.initials: M
authors.lastname: Studenovský
authors.forename: Michal
authors.initials: M
authors.lastname: Ilavský
mesh_terms: D002151:Calorimetry; D003198:Computer Simulation; D017953:Isocyanates / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D011140:Polyurethanes / Q000737:chemistry*; D013696:Temperature
chemical_list: D017953:Isocyanates; D011140:Polyurethanes