Conformational Analysis And Order-Disorder Transitions In Flexible Molecular Chains

Abstract

The effect linked to the transformation of thermal energy absorbed by a compound into internal rotational energy are analyzed through a new statistic-conformational model. The application of statistical mechanics to all allowed conformational microstates belonging to the rotational hypersurface of a molecule leads to the calculation of partition function, entropy and thermodynamic potentials of the molecular system. Order-disorder conformational transitions in flexible chains can then be pointed out as depending on temperature and correlated to phase transitions in the bulk of materials. Examples are given of calculation and prediction about Tg and Tm of some known polymers.