Citation: Jun LUO, Tao WANG, Su Sheng TAN, En Le ZHOU. Phase Transition Temperature of HPT (2,3,6,7,10,11-hexa-n-pentyloxytriphenylene) from Molecule Dynamic Simulation[J]. Chinese Chemical Letters, ;1998, 9(3): 299-303. shu

Phase Transition Temperature of HPT (2,3,6,7,10,11-hexa-n-pentyloxytriphenylene) from Molecule Dynamic Simulation

Polymer Physics Laboratory, Changchun Institute of Applied Chemistry Chinese Academy of Sciences, Changchun, 130022

Received Date: 29 September 1997

Fund Project: This work was supported by National Basic Research Project "Macromolecular Condensed State".

Molecule dynamics simulation was used on HPT(2, 3, 6, 7, 10, 11-hexa-n-pentyloxy-triphenylene), which is a discotic liquid crystal. From analyzing the energy and displacement varying with the temperature, the phase transition temperature of PM6MPP can be predicted. The deviations of T_g, T_m and T_i due to the MD time scale are small enough that it should be possibly used to predict the material properties especially when more powerful computers are available.
- phase transition temperature,
- molecule dynamic simulation,
- discotic liquid crystal
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