Computer simulations of the behavior of arylpropargyl phenol esters

The Modeling with Free Boundary

“…With temperature raise the left parts of graphs D (a) increase, right -decrease. At some curves the common points of intersection in the right part of the graph, lying in the region of 50-60 are observed, which are slightly higher than the values that were observed earlier [11,12]. The influence of the substrate orientation is not so equivocal.…”

“…6), shows that in process of the annealing molecules are not developed strongly, keeping the direction of the director almost invariable. It is enough to compare situation with nematic liquid crystals [11,12], where there are always pairs with angles, bigger then 90 . The curves shown correspond to the temperatures, which conform to the various phase conditions.…”

“…At carrying out of computer modeling consecutive annealing has been done [11][12]. The size of the initial cluster had the following sizes À10 Â 6 Â 11 molecules and included 660 molecules or 97020 atoms.…”

“…The annealing time at one temperature was 10 picoseconds, but at that condition cluster was settled down in one cell, so the liquid modular condition of the system has been realized [11,12]. The vector of intensity of electric field has been directed perpendicularly to the substrate, and its value was equal to 1.0 Â 10 7 V=m.…”

“…Nematic liquid crystals based on arylpropargyl ethers of phenols (APEP) offer promise for the improvement of the temperature characteristics of liquid crystalline devices [11,12]. The perfecting of the mesogenic properties of compounds cannot be accomplished without detailed information about processes in them.…”