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Monte Carlo simulations of systems of rodlike molecules with semiflexible terminal groups
Author(s) -
Vacatello Michele,
Landa Giuseppe Di
Publication year - 1999
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/(sici)1521-3919(19990101)8:1<85::aid-mats85>3.0.co;2-j
Subject(s) - monte carlo method , liquid crystal , isotropy , terminal (telecommunication) , phase transition , flexibility (engineering) , excluded volume , molecule , statistical physics , materials science , chemistry , chemical physics , physics , thermodynamics , condensed matter physics , polymer , mathematics , optics , organic chemistry , telecommunications , statistics , computer science
The results of Monte Carlo simulations of systems of rodlike molecules with semiflexible terminal groups are compared with those of systems with terminal groups at a fixed angle τ with respect to the rigid core and with those of a system containing the rigid cores alone in the same total volume. The nematic/isotropic transition temperature decreases with increasing flexibility or with increasing τ . For semiflexible groups, the transition is coupled with a conformational change favouring more extended conformations in the nematic phase. The results of the simulations are discussed in connection with those obtained for similar models in the recent literature and with the predictions of the Maier‐Saupe and Flory‐Ronca‐Irvine theories.