Molecular dynamics simulation of liquid and solid benzene
✍ Scribed by Per Linse; Sven Engström; Bo Jönsson
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 551 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
A numerical rxlculation based on the molecular dynamics method is described and the dynamical chaacteristics oi the interracial layer between the liquid and solid phases are studied. Special initial and boundary conditions have been used. The chmxcterirtic vibrations and the anisotropy
The internal motion of benzene is studied in the gas phase at 30 and 300 K and in the liquid phase at 300 K by means of a molecular dynamics method based on a hybrid of quantum and molecular mechanical force fields. The fluctuations of bond lengths, bond angles and torsional angles are calculated an
## Abstract This paper presents a computational conformational study undertaken to explain the liquid crystalline behaviour of some polyethers with high transition temperature values. The study is based on a very significant number of polymers and copolymers (over 1 400) that were simulated to inve