Study of the influence of ester orientation on the thermal stability of the smectic C phase: Simulation investigation.
Two series of mesogenic molecules have been simulated using molecular dynamics with a full atomistic representation. The two series differ from each other only with the orientation of an ester linker inside the rigid core. Experimentally, this small difference leads to drastically different polymorphisms: one displays the smectic A phase while the other exhibits the smectic C and the smectic A phase. From molecular dynamics trajectories, intermolecular potentials are extracted and analyzed. It is then found that the minor difference inside the rigid core can be related to these various interactions. Finally, experimental and simulation results are integrated in a coherent analysis. The correlation between both types of data offers interesting insights in the role of the Coulomb and van der Waals interactions in the molecular origin of the smectic C phase.
Vadnais
Richard
R
Departement de Chimie, Centre Quebecois des Materiaux Fonctionnels (CQMF), Universite de Sherbrooke, Sherbrooke, Quebec J1K 2R1, Canada.
Beaudoin
Marc-André
MA
Soldera
Armand
A