Please use this identifier to cite or link to this item: http://ricaxcan.uaz.edu.mx/jspui/handle/20.500.11845/1672
Title: 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
Authors: García Sánchez, Eduardo
Mendoza Huizar, Luis H.
Ramírez García, Uriel
Sustaita, Ireri A.
Alvarado, Francisco
Issue Date: 14-Jan-2015
Publisher: Springer
Abstract: En este trabajo, nosotros analizamos el comportamiento experimental presión-temperatura pa la fase de transición Isotrópica-nemática de los cristales líquidos PAP, 5CB, MBBA, y EBBA a 1 atm usando el modelo HERSW Convex Peg en conjunto con el modelo IPCM. Nosotros calculamos el valor del volumen molecular y cálculos teóricos para los niveles PM3, PM6, B3LyP/6-311++G(d,p)//PM& y M06/6-311++(d,p)//PM6. Los resultados sugieren que la mejor predicción del comportamiento experimental presión-temperatura es obtenido cuando el volumen molecular es evaluado para el nivel DFT.
Description: 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.
URI: http://ricaxcan.uaz.edu.mx/jspui/handle/20.500.11845/1672
ISSN: 0103-9733
Other Identifiers: info:eu-repo/semantics/publishedVersion
Appears in Collections:*Documentos Académicos*-- M. en Ciencias de la Ing.

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