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Proceedings Paper

Prediction of phase transition temperatures of liquid crystals using similarity concept
Author(s): Volkmar Vill; Daniel Peters
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Paper Abstract

Prediction of physical properties from the chemical structure can be done by analyzing the data contained in the database LiqCryst. The potential of the similarity concept as used by the database can be shown in the case of nematic liquid crystals: 22,013 monomeric compounds are known to show a nematic phase. The similarity concept can be applied to 19,590 of these and the difference between predicted and known transition temperatures of the substances are astonishingly small: for 11,773 the difference is less than 5 degrees C. For 17713 the transition temperature can be predicted to within +/- 15 degrees C.

Paper Details

Date Published: 1 January 1998
PDF: 4 pages
Proc. SPIE 3319, Liquid Crystals: Chemistry and Structure, (1 January 1998); doi: 10.1117/12.301255
Show Author Affiliations
Volkmar Vill, Univ. Hamburg (Germany)
Daniel Peters, Univ. Hamburg (Germany)


Published in SPIE Proceedings Vol. 3319:
Liquid Crystals: Chemistry and Structure
Marzena Tykarska; Roman S. Dabrowski; Jerzy Zielinski, Editor(s)

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