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
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...
| Autores: | , , , , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2015 |
| País: | México |
| Recursos: | Universidad Autónoma de Zacatecas |
| Repositorio: | Repositorio Institucional Caxcán |
| Idioma: | inglés |
| OAI Identifier: | oai:http://ricaxcan.uaz.edu.mx:20.500.11845/1672 |
| Acesso em linha: | http://ricaxcan.uaz.edu.mx/jspui/handle/20.500.11845/1672 |
| Access Level: | acceso abierto |
| Palavra-chave: | CIENCIAS FISICO MATEMATICAS Y CIENCIAS DE LA TIERRA [1] Phase transitions Isotropic-nematic Convex peg |
| Resumo: | 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. |
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