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
Document 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
Journal: Brazilian journal of physics
Database: PERIÓDICA
System number: 000390424
ISSN: 0103-9733
Authors: 1
1
1
2
1
Institutions: 1Universidad Autónoma de Zacatecas, Unidad Académica de Ingeniería Eléctrica, Zacatecas. México
2Universidad Autónoma del Estado de Hidalgo, Area Académica de Química, Mineral de la Reforma, Hidalgo. México
Year:
Season: Abr
Volumen: 45
Number: 2
Pages: 258-263
Country: Brasil
Language: Inglés
Document type: Artículo
Approach: Experimental, analítico
English 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
Disciplines: Física y astronomía
Keyword: Física atómica y molecular,
Cristales líquidos,
Transición de fase,
Volumen molecular,
Transición isotrópica-nemática,
Modelo convex peg
Keyword: Physics and astronomy,
Atomic and molecular physics,
Liquid crystals,
Phase transition,
Molecular volume,
Isotropic-nematic transition,
Convex peg model
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