Analysis of the experimental pressure–temperature behavior in the isotropic–nematic phase transition for p-azoxianisol by using different Convex Peg models

Mesophase formation in a system of top-shaped hard molecules: Density functional theory and Monte Carlo simulation

“…Nematic-nematic phase transition 11 , stabilization of the smectic ordering 12 and nematic reentrant behavior 13 are observed. The model has been applied successfully for pazoxianisol 14 . What the above studies have in common is that the systems are thermotropic, which does not allow us to extract the effect of purely steric forces.…”

Analysis of the Influence of the Molecular Volume to Predict Experimental Pressure-Temperature Behavior in the Isotropic-Nematic Phase Transition of PAP, 5CB, MBBA and EBBA

“…Initially, Kimura [18] combined Onsager's hard-rod model with anisotropic dispersion forces. Some further progress has been made in understanding the effect of hard-core [19][20][21][22][23], generalized attractive potential [24][25][26][27][28][29][30][31][32][33][34][35][36][37], dipolar [38][39][40][41][42][43], or chiral [44][45][46] interaction on the stability of various LC phases.…”

“…In our research group, it has been observed that the prediction of the experimental pressure-temperature behavior of PAP, 5CB, MBBA, and EBBA may be improved when the molecular volume (V m ) is evaluated through quantum calculations, and this value is used in the thermodynamic predictions [24][25][26][27][28][29]. Bearing in mind the importance of V m in this kind of studies, García-Sánchez et al [26] predicted the phase diagram and the I-N phase transition for p-azoxyanisole (PAA), 5CB, and 4-4′-bis (heptiloxy) azoxybenzene (HOAOB).…”

“…In this work, it was found that the prediction of the experimental data is improved when both optimized parameters, V m and the potential range, are considered. In a different context, González-Cabrera et al [28] analyzed the experimental pressure-temperature behavior in the PAA I-N phase transition at 1 atm employing different convex peg models (HERSW, HERSWS [24] and HERSWE). In that work, a/b and V m parameters were obtained in the framework of the density functional theory (DFT) and the IPCM method [47].…”

“…The results suggested that the convex peg model HERSW predicts quantitatively the experimental behavior for PAA. Moreover, in these studies, the value of V m was identified as a key parameter during the prediction of the PAA I-N phase transition [24][25][26][27][28][29]. Here, it is important to mention that the V m calculated in previous works by García-Sánchez et al [24][25][26][27][28][29] was carried out considering an isolated molecule.…”