Producción Científica Profesorado

Analysis of the experimental pressuretemperature behavior in the isotropicnematic phase transition for p-azoxianisol by using different Convex Peg models



Mendoza Huizar, Luis Humberto

2009

Analysis of the experimental pressure-temperature behavior in the Isotropic-Nematic phase transition for P-azoxianisol by using different Convex Peg models. Adriana Elizabeth González-Cabrera Eduardo García-Sánchez, Luís Humberto Mendoza-Huizar. Aceptado 17 de junio de 2009. Journal of Molecular Liquid. 149 (2009) 22-28. ISSN: 0167-7322.


Abstract


In this work, we analyzed the experimental pressuretemperature behavior in the isotropicnematic phase transition for the liquid crystal p-azoxianisol at 1 atm by using different Convex Peg models (HERSW, HERSWS and HERSWE). Additionally, we proposed a new development for the HERSW and HERSWE models. The values of the molecular volumes of the hard and attractive cores used in these models were obtained from theoretical quantum calculations at B3LYP/6-311++G level including the solvatation model IPCM. HERSW and HERSWS models predicted adequately the IVN triple point. For such models, we analyzed, the case when a/b = 3.5 and ? = 3.5 (model HERSWS) and the particular cases when a/b = 3.5 and a/b? = 1.75, a/b = 3.6 and a/b? = 1.8 and finally, a/b = 3.7 and a/b? = 1.85 for HERSW model. HERSWE could not predict the IVN triple point and it was not possible to analyze the experimental behavior. We found that the Convex Peg model HERSW with parameters a/b = 3.7 and a/b? = 1.85 predicts quantitatively the experimental pressuretemperature behavior in the isotropicnematic phase transition for the liquid crystal p-azoxianisol at 1 atm.



Producto de Investigación




Artículos relacionados

A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on th...

Synthesis and crystal structures of cis-palladium(II) and cis-platinum(II) complexes containing di...

Nucleation and Growth Kinetics of Electrodeposited Sulfate-Doped Polypyrrole: Determination of the D...

Cobalt Electrodeposition Process from Electrolytic Baths based on CoSO4 and (NH4)2SO4. Influence of ...

Evaluación de Esteroides Aromáticos como Indicadores de Madurez Térmica en Extractos de Roca

Predicting the Phase Diagram of a Liquid Crystal Using the Convex Peg Model and the Semiempirical PM...

Theoretical and Experimental Study of Cobalt Nucleation and Growth onto Gold Substrate with Differen...

Kinetic study of the cobalt electrodeposition onto glassy carbon electrode from ammonium sulfate sol...

Kinetics of Polypyrrole Films Doped with Sulphate Ions Electrodeposited Over Graphite - Epoxy Resin ...

Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG