Producción Científica Profesorado

Analysis of the experimental pressure-temperature behavior in the isotropic-nematic transition of PAP, 5CB, MBBA and EBBA using the HERSW model in conjunction with the IPCM model. Influence of the molecular volume.



Mendoza Huizar, Luis Humberto

2015

Analysis of the experimental pressure-temperature behavior in the isotropic-nematic transition of PAP, 5CB, MBBA and EBBA using the HERSW model in conjunction with the IPCM model. Influence of the molecular volume. Eduardo García-Sánchez, Luis H. Mendoza-Huizar, Irery A. Sustaita, Uriel Ramírez-García and Francisco Alvarado. Brazilian Journal of Physics, 45, pp- 258-263, 2015. Print ISSN 0103-9733, Online ISSN 1678-4448.DOI: 10.1007/s13538-014-0295-6


Abstract


In this work, we have analyzed the experimental pressure-temperature behavior at the isotropic-nematic phase transition of the liquid crystals PAP, 5CB, MBBA, and EBBA at 1 atm by using the HERSW Convex Peg model in conjunction with the IPCM model. We have calculated the molecular volume values for the hard and attractive cores from theoretical quantum calculations at the PM3, PM6, B3LYP/6-311++G(d,p)//PM6, and M06/6-311++G(d,p)//PM6 levels of theory. The results suggest that the best theoretical prediction of the experimental pressure-temperature behavior is obtained when the molecular volume is evaluated at the DFT level.



Producto de Investigación




Artículos relacionados

Bioacumulación y daños genotóxicos en Pez Cebra (Danio rerio) por arsénico en aguas de Zimapán, Hida...

Do Spiroarsoranes Exhibit Polytopal Equilibrium in Solution?

A Voltammetric Study Of The Underpotential Deposition Of Cobalt Onto A Glassy Carbon Electrode

A Semiempirical PM6 Study of Some Aminopyrimidine Derivatives and their Interaction with an Iron Sur...

THEORETICAL STUDY ON THE MODIFICATION OF ACTIVE SITES IN GOLD SURFACES MODELED AS FINITE CLUSTERS: I...

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

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

Análisis del Comportamiento Presión-Temperatura en la Transición Isotrópico-Nemático del p-Azoxianis...

Estudio de las Interacciones Ácido Húmico-Metales Pesados y Determinación de sus Constantes de Estab...

Characterization of Main Anthocyanins Extracted from Pericarp Blue Corn by MALDI-ToF MS